Errors in Heat of Formation

Date: Thu May 07 09:10:23 2015 Errors in Heat of Formation

Errors in Calculated Heats of Formation for compounds containing the elements AM1 (kcal/mol)

Empirical	Chemical Name	Expt.	PM7	PM6	RM1	PM3	AM1	MNDOD	MNDO
H	Hydrogen, cation	365.72	-58.34	-54.26	-37.80	-12.14	-50.81	-39.05	-39.05
H	Hydrogen, atom	52.10	0.00	0.00	0.00	0.00	0.00	0.00	0.00
H2	Hydrogen	0.00	-32.01	-25.73	-1.90	-13.39	-5.18	0.72	0.72
Li	Lithium, cation	163.91	-14.71	-16.89	-	-3.28	-11.62	-13.48	-13.48
Li	Lithium, 2P(u) 2s(0) 2p(1)	81.20	11.48	3.04	-	1.03	-0.30	22.50	22.50
Li	Lithium, atom	38.41	0.00	0.00	-	0.00	0.00	0.00	0.00
LiH	Lithium hydride	33.28	-0.70	9.09	-	8.29	3.90	6.79	14.63
Li2	Lithium dimer	51.60	-15.76	-20.58	-	12.05	-2.30	-14.56	3.48
Be	Beryllium, atom	76.96	0.00	0.00	-	0.00	0.00	0.00	0.00
BeH	Beryllium hydride, cation	276.40	-45.24	-24.79	-	-23.49	0.28	-37.86	-37.86
BeH	Beryllium hydride	75.60	-18.88	-6.19	-	6.41	-3.79	-15.94	-15.94
BeH2	Beryllium dihydride	30.00	-22.92	13.69	-	20.29	1.86	-24.41	-24.41
LiBeH	Lithium beryllium hydride	75.80	0.54	0.55	-	4.32	-8.46	-15.56	-15.95
Be2	Beryllium, dimer	152.30	2.23	-7.73	-	-15.59	-76.65	-26.89	-26.89
C	Carbon, cation	430.64	-70.19	-57.77	-48.07	-32.32	-31.81	-41.24	-41.24
C	Carbon, atom	170.89	0.00	0.00	0.00	0.00	0.00	0.00	0.00
CH	Methylidyne	142.40	-3.24	-0.95	-2.84	4.43	2.63	1.18	1.18
CH2	Methylene, singlet	99.80	3.08	6.10	2.31	13.42	11.05	7.56	7.56
CH2	Methylene, triplet	99.80	-20.98	-25.47	-27.55	-27.30	-21.78	-25.19	-25.19
CH3	Methyl, cation	261.00	-8.68	-3.70	-15.14	-4.46	-8.66	-17.13	-17.13
CH4	Methane	-17.89	3.49	5.60	4.00	4.86	9.10	5.93	5.93
LiCH3	Methyl lithium	25.20	-2.26	-4.48	-	0.38	0.01	-21.97	0.82
C2H2	Acetylene	54.34	2.80	2.41	-7.90	-3.65	0.44	3.53	3.53
C2H3	Vinyl, cation	266.00	-5.53	-4.49	-13.55	-2.09	-4.57	-0.34	-0.34
C2H3	Vinyl	59.60	-1.61	-2.24	0.42	3.66	5.15	4.17	4.17
C2H4	Ethylene, cation	257.00	-11.31	-10.40	-18.12	-8.30	-13.16	-18.71	-18.71
C2H4	Ethylene	12.45	1.41	3.26	2.31	4.16	4.00	2.93	2.93
C2H4	Methylmethylene	90.30	-11.41	-10.03	-8.13	-1.68	-2.63	-1.95	-1.95
C2H5	Ethyl, cation	216.00	-1.51	-0.12	-3.36	6.45	0.77	3.65	3.65
C2H5	Ethyl radical	25.00	-8.08	-7.81	-8.66	-7.69	-6.89	-12.20	-12.20
C2H6	Ethane	-20.04	1.84	4.22	2.54	1.88	2.60	0.29	0.29
LiC2H	Lithium acetylide	64.90	7.01	8.71	-	1.75	9.62	-21.16	6.68
LiC2H3	LiCH=CH2	49.70	-6.09	-5.02	-	-2.33	-0.14	-36.15	-2.88
LiC2H5	Ethyl lithium	26.20	-8.27	-9.23	-	-4.29	-6.01	-31.82	-5.49
C3	Carbon, trimer	196.00	-19.86	-18.05	0.00	10.63	16.43	24.30	24.30
C3H3	Cyclopropenyl, cation	257.00	14.21	11.25	11.13	12.81	19.37	15.52	15.52
C3H3	Propynyl, cation	281.00	-1.13	-0.60	-16.59	-5.69	-7.36	-15.60	-15.60
C3H4	Allene	45.63	-8.78	-8.11	-1.53	1.40	0.48	-1.73	-1.73
C3H4	Cyclopropene	66.20	-2.99	-5.28	3.16	1.94	8.58	2.07	2.07
C3H4	Propyne	44.39	1.60	0.97	-6.32	-4.20	-1.01	-3.03	-3.03
C3H5	Allyl, cation	226.00	2.53	4.17	-3.60	6.66	0.18	-4.65	-4.65
C3H5	Cyclopropyl, cation	235.00	18.34	15.51	18.45	26.78	25.57	23.86	23.86
C3H5	Propenyl, cation	237.00	-8.30	-9.39	-9.04	1.20	-3.36	3.07	3.07
C3H5	Allyl	40.00	-8.64	-8.74	-9.69	-8.84	-9.83	-14.66	-14.66
C3H6	Cyclopropane	12.73	-0.71	-1.48	4.52	3.50	5.01	-1.55	-1.55
C3H6	Propene	4.88	-0.69	0.74	1.16	1.49	1.66	0.07	0.07
C3H7	i-Propyl radical	16.80	-11.01	-11.02	-10.54	-11.49	-10.17	-15.46	-15.46
C3H8	Propane	-24.83	1.74	3.86	2.22	1.17	0.53	-0.15	-0.15
LiC3H7	Isopropyl lithium	24.40	-11.15	-11.56	-	-5.26	-7.01	-34.86	-6.03
C4	Carbon, tetramer	232.00	16.19	15.62	24.67	29.27	34.08	39.30	39.30
C4H2	Diacetylene	113.00	-0.29	-2.15	-17.00	-10.58	-6.96	-9.84	-9.84
C4H4	Vinylacetylene	72.80	-3.09	-3.68	-10.69	-6.47	-4.91	-7.26	-7.26
C4H6	1,2-Butadiene	38.80	-9.82	-8.66	-2.54	-0.85	-1.73	-5.30	-5.30
C4H6	1,3-Butadiene	26.01	1.16	2.45	3.28	4.98	3.86	2.90	2.90
C4H6	1-Butyne	39.50	2.17	1.66	-6.08	-3.86	-2.05	-3.40	-3.40
C4H6	2-Butyne	34.70	0.62	0.44	-4.89	-4.97	-2.77	-9.85	-9.85
C4H6	Bicyclobutane	51.90	13.64	7.61	19.08	17.29	26.15	12.11	12.11
C4H6	Cyclobutene	37.45	-0.26	-3.69	-1.62	0.17	8.26	-6.48	-6.48
C4H6	Methyl cyclopropene	58.20	-5.05	-8.05	2.16	-0.63	6.56	-4.48	-4.48
C4H6	Methylenecyclopropane	47.92	-9.82	-12.09	-2.73	-3.45	-0.31	-10.07	-10.07
C4H7	2-Butenyl, cation	200.00	4.92	4.79	2.71	12.52	6.23	6.91	6.91
C4H7	Cyclobutyl, cation	213.00	6.62	2.30	1.45	12.55	13.12	8.35	8.35
C4H8	1-Butene	-0.20	-0.10	1.43	1.70	1.93	0.56	0.53	0.53
C4H8	cis-2-Butene	-1.86	-2.25	-0.64	-0.29	-0.65	-0.30	-2.52	-2.52
C4H8	Cyclobutane	6.78	-9.05	-10.29	-11.36	-10.62	-7.82	-18.72	-18.72
C4H8	Isobutene	-4.30	-1.35	-0.75	0.63	0.93	3.10	2.25	2.25
C4H8	trans-2-Butene	-3.00	-2.08	-0.46	0.46	-0.82	-0.40	-2.13	-2.13
C4H9	Isobutyl, cation	176.00	-12.39	-16.13	-7.96	2.70	-1.26	11.92	11.92
C4H9	Isobutyl	4.50	-9.02	-9.52	-8.63	-10.45	-7.21	-11.38	-11.38
C4H10	Isobutane	-32.41	3.46	4.90	3.00	2.83	2.99	5.58	5.58
C4H10	n-Butane, trans	-30.36	2.15	4.32	2.72	1.25	-0.82	0.61	0.61
LiC4H9	n-Butyl lithium	9.50	-3.80	-5.08	-	2.18	-4.07	-23.64	0.75
LiC4H9	t-Butyl lithium	21.20	-21.10	-20.49	-	-9.52	-9.00	-35.67	-7.06
C5H5	Cyclopentadienyl, anion	21.30	-9.07	-3.75	2.39	-5.45	3.81	-2.43	-2.43
C5H6	Cyclopentadiene	32.10	0.20	-0.02	-0.89	-0.40	4.90	-0.08	-0.08
C5H8	1,2-Dimethyl cyclopropene	46.40	-2.95	-6.14	5.04	0.65	8.36	-7.15	-7.15
C5H8	1,4-Pentadiene	25.30	-2.91	-1.88	-0.03	1.25	-0.58	-0.69	-0.69
C5H8	1,cis-3-Pentadiene	19.10	-0.68	0.40	2.54	1.91	1.79	0.90	0.90
C5H8	1,trans-3-Pentadiene	18.10	-0.27	1.05	2.60	3.29	2.46	0.98	0.98
C5H8	Bicyclo(2.1.0)-pentane	37.30	-0.40	-5.83	-0.77	0.44	8.69	-7.17	-7.17
C5H8	Cyclopentene	8.30	-2.92	-3.22	-4.80	-5.34	-5.39	-8.69	-8.69
C5H8	Isoprene	18.00	0.51	1.34	2.48	4.10	5.18	5.34	5.34
C5H8	Methylene cyclobutane	29.10	-10.67	-13.98	-11.51	-9.45	-4.03	-18.26	-18.26
C5H8	Spiropentane	44.30	-5.82	-11.09	1.31	-1.25	6.09	-10.68	-10.68
C5H9	Cyclopentyl, cation	188.00	-0.54	-2.29	-3.03	5.43	-2.14	6.14	6.14
C5H10	2-Methyl-2-butene	-9.92	-3.55	-2.19	-1.25	-2.14	-0.03	-0.29	-0.29
C5H10	cis-2-Pentene	-6.14	-2.75	-1.04	-0.34	-1.64	-2.87	-2.71	-2.71
C5H10	cis-Dimethylcyclopropane	1.30	-1.46	-3.52	1.66	0.47	3.41	-3.46	-3.46
C5H10	Cyclopentane	-18.30	-1.65	-1.83	-4.20	-5.65	-10.56	-12.23	-12.23
C5H10	trans-2-Pentene	-7.90	-1.86	-0.04	0.65	-0.87	-1.88	-2.35	-2.35
C5H11	Neopentyl, anion	3.20	3.88	11.39	-1.86	-7.04	-6.13	-18.42	-18.42
C5H12	Isopentane	-36.80	3.34	5.12	3.34	2.49	1.35	6.72	6.72
C5H12	n-Pentane	-35.10	1.81	4.08	2.47	0.56	-2.94	0.61	0.61
C5H12	Neopentane	-40.30	4.77	5.28	2.28	4.40	7.47	15.63	15.63
C6H6	Benzene	19.81	3.15	4.38	3.21	3.58	2.15	1.44	1.44
C6H6	Fulvene	47.50	7.56	6.20	5.81	8.65	15.09	6.12	6.12
C6H8	(E)-1,3,5-Hexatriene	40.10	-0.09	1.07	3.44	4.90	2.74	2.39	2.39
C6H8	(Z)-1,3,5-Hexatriene	41.10	0.05	1.00	3.63	4.46	2.88	2.69	2.69
C6H8	1,3-Cyclohexadiene	25.40	-5.19	-6.07	-6.33	-5.11	-7.98	-10.98	-10.98
C6H8	1,4-Cyclohexadiene	25.00	-5.02	-6.27	-6.01	-5.64	-8.07	-10.71	-10.71
C6H10	1,2-Dimethylcyclobutene	19.80	-3.34	-7.75	-3.61	-3.71	7.07	-13.46	-13.46
C6H10	1,5-Hexadiene	20.10	-2.92	-1.71	0.11	0.90	-2.37	-0.54	-0.54
C6H10	1-Methyl cyclopentene	-1.05	-3.72	-4.48	-5.28	-6.06	-4.60	-9.25	-9.25
C6H10	3-Methyl cyclopentene	2.31	-2.84	-3.48	-5.21	-5.01	-4.38	-6.04	-6.04
C6H10	4-Methyl cyclopentene	3.50	-4.28	-5.04	-6.49	-6.58	-5.87	-6.64	-6.64
C6H10	Bicyclopropyl	30.90	-1.42	-5.93	6.52	5.10	8.58	-2.32	-2.32
C6H10	Cyclohexene	-1.08	-2.27	-2.93	-4.31	-3.87	-9.04	-8.91	-8.91
C6H11	Cyclohexyl, cation	177.00	1.12	-1.12	-0.39	9.00	-2.85	9.81	9.81
C6H12	1-Hexene	-10.06	-0.38	1.26	1.54	0.92	-3.31	0.92	0.92
C6H12	2,3-Dimethyl-1-butene	-15.74	0.96	2.09	1.79	3.32	5.16	8.46	8.46
C6H12	2,3-Dimethyl-2-butene	-16.80	-3.66	-2.93	-2.26	-5.15	2.51	6.41	6.41
C6H12	(Z)-3-Methyl-2-pentene	-14.79	-2.22	-0.49	-0.33	-0.79	-0.43	2.34	2.34
C6H12	4-Methyl-1-pentene	-11.82	0.52	1.88	1.55	2.49	0.71	6.09	6.09
C6H12	Cyclohexane	-29.49	2.06	1.98	-1.35	-1.61	-9.13	-5.35	-5.35
C6H14	2,2-Dimethyl butane	-44.35	5.26	6.34	3.32	4.95	6.64	18.23	18.23
C6H14	2,3-Dimethyl butane	-42.49	4.41	6.10	3.72	3.18	3.58	14.69	14.69
C6H14	2-Methyl pentane	-41.66	3.01	4.94	3.30	1.93	-0.62	7.02	7.02
C6H14	3-Methyl pentane	-41.10	3.28	5.43	3.72	2.21	-0.24	8.07	8.07
C6H14	n-Hexane	-39.92	1.57	3.89	2.29	-0.06	-4.98	0.71	0.71
LiC6H5	Phenyl lithium	54.70	-9.71	-7.05	-	1.22	1.77	-28.88	-0.26
C7H7	Benzyl, cation	212.00	13.60	12.48	4.74	15.34	10.04	5.96	5.96
C7H7	Tropylium, cation	209.00	9.41	6.52	6.11	11.92	1.37	-1.41	-1.41
C7H8	Cycloheptatriene	43.20	-4.65	-5.82	-4.12	-0.77	-4.98	-9.47	-9.47
C7H8	Norbornadiene	59.70	-0.56	-2.67	-9.49	-1.01	7.91	3.10	3.10
C7H8	Toluene	11.99	1.21	2.21	1.68	2.04	2.35	1.49	1.49
C7H12	1,2-Dimethyl cyclopentene	-9.89	-4.25	-4.91	-5.44	-7.08	-3.79	-8.25	-8.25
C7H12	1-Ethyl cyclopentene	-5.98	-2.99	-3.27	-4.90	-5.42	-5.49	-7.99	-7.99
C7H12	1-Methyl cyclohexene	-19.42	6.20	5.41	4.51	4.91	1.51	2.30	2.30
C7H12	Norbornane	-12.40	3.12	1.81	-5.74	-1.39	-2.13	1.87	1.87
C7H14	1,1-Dimethyl cyclopentane	-33.05	0.29	-0.84	-4.37	-2.91	-3.98	2.97	2.97
C7H14	1,2-cis-Dimethyl cyclopentane	-30.96	0.13	-0.40	-3.57	-3.02	-6.43	-1.44	-1.44
C7H14	1,2-trans-Dimethyl cyclopentane	-32.67	-0.02	-0.63	-2.99	-3.32	-6.60	-1.93	-1.93
C7H14	1,3-cis-Dimethyl cyclopentane	-31.93	-0.70	-1.57	-3.88	-4.08	-7.49	-3.40	-3.40
C7H14	1-Heptene	-14.89	-0.66	1.09	1.38	0.32	-5.34	1.02	1.02
C7H14	Ethyl cyclopentane	-30.37	-0.84	-0.94	-3.55	-4.60	-10.04	-6.31	-6.31
C7H14	Methyl-cyclohexane	-36.99	3.10	2.84	-0.53	0.03	-6.79	0.70	0.70
C7H16	2,2,3-Trimethyl butane	-48.69	5.59	6.76	3.59	4.91	8.54	26.53	26.53
C7H16	2,2-Dimethyl pentane	-49.29	4.89	6.17	3.47	3.86	4.81	18.86	18.86
C7H16	2,3-Dimethyl pentane	-47.62	5.21	7.26	5.18	4.21	2.89	15.59	15.59
C7H16	2,4-Dimethyl pentane	-48.30	5.36	6.29	5.48	3.20	3.13	15.10	15.10
C7H16	2-Methyl hexane	-46.60	2.85	4.87	3.25	1.43	-2.54	7.26	7.26
C7H16	3,3-Dimethyl pentane	-48.17	5.80	7.40	4.70	4.43	5.91	21.19	21.19
C7H16	3-Ethyl pentane	-45.34	3.53	6.22	5.10	2.64	-1.20	10.07	10.07
C7H16	3-Methyl hexane	-45.96	2.95	5.21	3.73	1.24	-2.20	8.41	8.41
C7H16	n-Heptane	-44.85	1.39	3.81	2.23	-0.56	-6.91	0.92	0.92
C8H8	Cubane	148.70	-23.06	-42.16	-48.64	-35.04	2.41	-49.75	-49.75
C8H8	Cyclooctatetraene	70.70	-11.07	-12.29	-8.74	-4.13	-7.30	-14.62	-14.62
C8H8	Styrene	35.30	1.81	2.92	2.57	3.81	3.33	3.62	3.62
C8H10	Ethylbenzene	7.15	1.33	3.01	2.03	2.22	1.42	1.50	1.50
C8H10	m-Xylene	4.14	-0.77	-0.16	0.17	0.57	2.62	1.67	1.67
C8H10	o-Xylene	4.56	-0.23	1.16	0.10	0.88	2.78	3.67	3.67
C8H10	p-Xylene	4.31	-0.61	0.36	0.04	0.38	2.40	1.32	1.32
C8H12	1,5-Cyclooctadiene	13.70	0.00	-0.89	3.57	3.08	-3.31	-2.43	-2.43
C8H12	4-Vinyl cyclohexene	16.62	-3.59	-4.44	-4.50	-1.86	-6.94	-3.57	-3.57
C8H14	1-Octyne	19.29	1.94	1.64	-6.00	-5.39	-9.29	-2.24	-2.24
C8H14	2,5-Dimethyl 2,4-hexadiene	-4.59	-5.01	-4.57	-0.71	-3.86	1.49	4.62	4.62
C8H14	2-Octyne	15.24	0.37	0.30	-5.20	-6.34	-9.79	-9.96	-9.96
C8H14	3,4-Dimethyl-(E,E)-2,4-hexadiene	-0.54	-5.29	-3.23	-1.12	-0.94	0.69	7.26	7.26
C8H14	3,4-Dimethyl-(E,Z)-2,4-hexadiene	0.74	-9.47	-7.41	-4.94	-6.16	-0.60	-2.64	-2.64
C8H14	3,4-Dimethyl-(Z,Z)-2,4-hexadiene	-0.92	-8.59	-6.05	-3.93	-3.88	0.47	-0.77	-0.77
C8H14	3-Octyne	14.94	1.24	1.26	-4.56	-5.14	-8.54	-10.20	-10.20
C8H14	4-Octyne	14.36	1.66	1.45	-4.16	-4.60	-8.02	-9.73	-9.73
C8H14	Bicyclo(2.2.2)-octane	-24.10	0.85	-1.38	-8.24	-3.79	-12.05	-2.36	-2.36
C8H14	Bicyclo-2,2,2-octane	-23.70	0.45	-1.78	-8.64	-4.19	-12.45	-2.75	-2.75
C8H16	1-Octene	-19.82	-0.83	1.02	1.32	-0.18	-7.27	1.23	1.23
C8H16	Ethylcyclohexane	-41.05	2.58	2.76	-0.44	-0.64	-8.76	1.54	1.54
C8H18	2,2,3,3-Tetramethyl butane	-53.99	6.62	7.39	3.49	6.61	14.02	41.30	41.30
C8H18	2,2,3,3-Tetramethylbutane	-53.83	6.46	7.23	3.33	6.47	13.86	41.14	41.14
C8H18	2,2,3-Trimethyl pentane	-52.60	4.90	6.43	3.21	3.64	6.47	28.07	28.07
C8H18	2,2,4-Trimethyl pentane	-53.57	4.40	5.41	3.19	3.68	5.78	24.34	24.34
C8H18	2,2-Dimethyl hexane	-53.71	4.16	5.59	2.92	2.84	2.38	18.60	18.60
C8H18	2,3,3-Trimethyl pentane	-51.73	5.43	7.01	3.27	3.88	6.90	29.44	29.44
C8H18	2,3,4-Trimethyl pentane	-51.97	6.31	7.49	5.79	4.42	5.29	23.15	23.15
C8H18	2,3-Dimethyl hexane	-51.13	3.50	5.69	3.85	2.30	-0.44	14.58	14.58
C8H18	2,4-Dimethyl hexane	-52.44	3.85	5.87	4.43	1.97	0.13	14.95	14.95
C8H18	2,5-Dimethyl hexane	-53.21	4.02	5.79	4.21	2.45	-0.15	13.84	13.84
C8H18	2-Methyl heptane	-51.50	2.64	4.77	3.16	0.90	-4.50	7.43	7.43
C8H18	3,3-Dimethyl hexane	-52.61	4.96	6.70	4.34	3.58	3.62	21.39	21.39
C8H18	3,4-Dimethyl hexane	-50.91	4.45	6.48	4.55	1.88	1.39	19.31	19.31
C8H18	3-Ethyl hexane	-50.40	3.29	6.14	5.28	0.57	-2.96	10.61	10.61
C8H18	3-Ethyl-2-methyl pentane	-50.48	4.13	6.63	5.24	3.00	1.13	18.97	18.97
C8H18	3-Ethyl-3-methyl pentane	-51.38	6.94	8.62	6.50	4.42	5.55	25.67	25.67
C8H18	3-Methyl heptane	-50.82	2.67	5.07	3.60	0.66	-4.20	8.57	8.57
C8H18	4-Methyl heptane	-50.69	2.47	4.86	3.58	0.45	-4.29	8.61	8.61
C8H18	n-Octane	-49.86	1.30	3.82	2.25	-0.99	-8.76	1.20	1.20
Li4C8H20	Li(I)4(Et)4 (ETHYLI)	-32.20	22.73	6.37	-	-29.94	20.74	-2273.35	20.80
C9H10	alpha-Methyl styrene	28.27	-1.31	-0.05	-0.11	2.76	4.16	2.18	2.18
C9H10	Cyclopropyl benzene	36.02	1.49	-0.12	5.22	6.24	8.15	1.52	1.52
C9H18	1,3,5-Trimethyl cyclohexane	-51.48	4.77	4.28	0.67	2.87	-2.59	12.53	12.53
C9H18	cis-cis-trans-1,3,5-Trimethyl cyclohexane	-49.37	3.95	3.37	0.26	1.92	-3.23	11.62	11.62
C9H20	3,3-Diethylpentane	-55.41	5.17	8.18	6.26	3.75	3.81	27.49	27.49
C9H20	n-Nonane	-54.66	1.00	3.62	2.05	-1.62	-10.82	1.28	1.28
C10H8	Azulene	73.50	5.63	2.70	6.41	7.73	10.79	-1.50	-1.50
C10H8	Naphthalene	36.05	3.67	4.03	1.84	4.51	4.42	2.15	2.15
C10H10	1,4-Dicyclopropylbuta-1,3-diyne	134.30	5.21	-2.78	0.90	3.98	6.92	-16.61	-16.61
C10H10	1-Butynl benzene	59.42	3.97	3.32	-2.56	-0.01	-0.53	-7.45	-7.45
C10H10	2a,4a,6a,6b-Tetrahydrocyclopentapentalene	53.10	-0.87	-5.89	-9.97	-4.67	3.01	-5.53	-5.53
C10H10	Bulvalene	79.85	-9.71	-17.78	-9.96	-3.12	-4.56	-16.46	-16.46
C10H10	Diisopropenyldiacetylene	118.10	-0.41	-3.00	-10.11	-3.36	-0.78	-15.14	-15.14
C10H10	Tricyclo[6.2.0.0]deca-1(8),2,6-triene	74.00	-2.52	-11.83	-6.58	-2.58	14.91	-19.92	-19.92
C10H12	1,2,6,7-Cyclodecatetraene	85.11	-23.31	-23.81	-8.48	-5.44	-13.65	-17.34	-17.34
C10H12	Dispiro[2.2.2.2]deca-4,9-diene	72.30	-8.22	-16.10	-5.59	-1.15	5.10	-7.21	-7.21
C10H12	Tetralin	6.22	-1.49	-1.98	-4.30	-2.28	-6.13	-4.97	-4.97
C10H14	(1-Methylpropyl) benzene	-4.17	2.69	4.76	3.17	4.04	2.75	8.86	8.86
C10H14	(2-Methylpropyl) benzene	-5.15	2.42	4.00	2.87	3.86	2.61	8.80	8.80
C10H14	1,2,3,4-Tetramethyl benzene	-8.61	-1.94	-1.26	-2.07	-2.57	6.45	12.34	12.34
C10H14	1,2,3,4-Tetramethylfulvene	19.90	-3.76	-5.11	-4.10	-2.57	10.33	0.12	0.12
C10H14	1,2,3,5-Tetramethyl benzene	-10.33	-3.22	-1.98	-2.18	-1.10	3.87	7.25	7.25
C10H14	1,2,4,5-Tetramethyl benzene	-11.30	-1.62	-0.58	-1.23	-1.21	5.89	8.13	8.13
C10H14	tert-Butyl benzene	-5.42	4.19	5.51	2.75	5.63	9.40	21.04	21.04
C10H14	Tetrahydrotriquinacene	3.00	-3.58	-8.51	-13.04	-10.53	-11.65	-13.78	-13.78
C10H16	1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene	-5.90	-5.62	-6.00	-6.30	-6.13	6.16	-0.57	-0.57
C10H16	Adamantane	-31.90	3.26	-1.27	-12.22	-2.87	-11.44	5.38	5.38
C10H16	Camphene	-6.80	5.10	3.11	-3.77	5.01	12.17	21.39	21.39
C10H16	Perhydrotriquinacene	-24.46	-2.00	-6.80	-11.93	-10.69	-16.03	-14.39	-14.39
C10H18	1-Methyl-4-(1-methylethyl)-cyclohexene	-26.48	0.55	-0.54	-0.67	-1.15	-2.18	8.14	8.14
C10H18	4-Methyl-1-(1-methylethyl)-cyclohexene	-26.58	-2.62	-2.96	-5.06	-2.71	-5.82	2.83	2.83
C10H18	cis-Decalin	-40.45	6.55	4.31	0.26	3.19	-10.04	3.21	3.21
C10H18	Spiro(4-5)decane	-34.68	-2.44	-4.64	-9.38	-7.79	-15.13	-2.60	-2.60
C10H18	trans-Decalin	-43.54	3.12	1.27	-3.61	-1.08	-12.84	1.62	1.62
C10H20	(E)-2,2,5,5-Tetramethyl-3-hexene	-39.90	3.21	4.10	0.74	5.76	10.74	29.51	29.51
C10H20	(Z)-2,2,5,5-Tetramethyl-3-hexene	-30.30	0.85	0.12	1.10	0.99	9.35	29.97	29.97
C10H20	1-Decene	-29.78	-1.08	0.98	1.29	-1.09	-11.03	1.74	1.74
C10H20	Butyl cyclohexane	-50.95	2.25	2.63	-0.36	-1.87	-12.50	2.26	2.26
C10H20	Pentyl cyclopentane	-45.15	-1.48	-1.24	-3.72	-6.15	-15.85	-5.58	-5.58
C10H22	2,2,5,5-Tetramethylhexane	-68.00	7.04	7.89	4.22	6.27	10.32	37.34	37.34
C10H22	3,3,4,4-Tetramethylhexane	-63.46	9.92	11.36	6.80	7.58	13.81	51.66	51.66
C10H22	n-Decane	-59.67	0.91	3.62	2.07	-2.04	-12.67	1.57	1.57
C11H16	Pentamethylbenzene	-16.10	-2.90	-2.06	-3.27	-3.20	7.35	16.17	16.17
C11H22	1,1,4-Trimethylcycloheptane	-50.26	2.49	1.53	2.84	0.53	-4.40	23.81	23.81
C11H22	Hexyl cyclopentane	-50.07	-1.66	-1.32	-3.77	-6.66	-17.75	-5.35	-5.35
C11H22	Pentyl cyclohexane	-55.88	2.01	2.54	-0.44	-2.37	-14.41	2.43	2.43
C11H24	Undecane	-64.60	0.74	3.55	2.01	-2.55	-14.60	1.77	1.77
C12H8	Acenaphthylene	61.60	10.55	8.78	5.82	11.39	19.00	5.39	5.39
C12H8	Biphenylene	100.48	5.79	-2.14	4.06	9.21	19.74	-5.87	-5.87
C12H10	Acenaphthene	37.40	1.11	-0.45	-2.86	1.30	5.05	-4.41	-4.41
C12H10	Biphenyl	43.53	2.07	3.49	1.33	4.40	3.94	2.43	2.43
C12H18	Hexamethylbenzene	-18.50	-6.12	-5.36	-7.37	-7.22	6.79	18.56	18.56
C12H24	Hexylcyclohexane	-60.80	1.79	2.43	-0.49	-2.92	-16.41	2.60	2.60
C12H26	n-Duodecane	-69.24	0.28	3.19	1.65	-3.34	-16.82	1.69	1.69
C13H10	Fluorene	41.83	7.19	5.93	3.65	7.04	12.38	2.98	2.98
C13H28	Tri-t-butylmethane	-56.20	6.74	4.00	7.95	6.10	22.75	88.57	88.57
C13H28	Tridecane	-74.45	0.38	3.39	1.87	-3.57	-18.47	2.17	2.17
C14H10	Anthracene	55.20	5.18	4.29	1.25	6.30	7.56	3.48	3.48
C14H10	Diphenylethyne	92.00	8.61	7.66	1.25	6.10	5.66	-2.58	-2.58
C14H10	Phenanthrene	49.50	5.08	4.78	1.32	5.37	7.78	6.00	6.00
C14H12	9,10-Dihydro-phenanthrene	37.07	0.04	-0.34	-3.28	0.92	1.36	1.07	1.07
C14H12	9-Methyl-9H-fluorene	35.38	7.95	7.29	4.15	8.72	14.98	6.82	6.82
C14H12	Octalene	131.80	-26.44	-28.46	-21.48	-11.17	-14.00	-25.69	-25.69
C14H12	Stilbene	53.36	6.35	7.33	7.41	7.62	7.35	9.93	9.93
C14H14	1,2,3,4-Tetrahydrophenanthrene	22.07	0.68	-0.51	-3.87	0.08	-2.14	-0.29	-0.29
C14H14	4,4'-Dimethylbiphenyl	26.60	-0.51	0.63	-0.50	2.56	5.51	3.70	3.70
C14H14	Bibenzyl	32.41	2.01	3.65	3.32	4.44	2.15	5.14	5.14
C14H16	1,4,5,8-Tetramethynaphthalene	19.50	-3.95	-4.22	-2.97	-2.54	6.60	11.77	11.77
C14H18	1,2,3,4,5,6,7,8-Octahydro-anthracene	-8.90	-4.05	-6.45	-10.17	-6.49	-12.79	-9.75	-9.75
C14H20	Diadamantane	-34.87	2.80	-5.08	-22.35	-3.81	-14.07	11.26	11.26
C14H24	1,3,5,7-Tetramethyladamantane	-68.00	8.83	2.79	-10.02	7.92	10.04	45.15	45.15
C14H28	(E)-3,4-Di-tert-butyl-3-hexene	-40.22	-7.03	-6.18	-5.12	-6.96	8.65	59.39	59.39
C14H28	Cyclotetradecane	-57.18	-7.88	-7.34	-1.43	-14.12	-29.32	3.98	3.98
C14H28	n-Nonylcyclopentane	-64.85	-2.19	-1.55	-3.97	-8.18	-23.56	-4.73	-4.73
C14H28	Octylcyclohexane	-70.65	1.43	2.27	-0.64	-3.94	-20.28	3.00	3.00
C14H30	3,3,4,4-Tetraethylhexane	-63.46	5.98	7.11	9.03	0.01	10.10	69.64	69.64
C14H30	Octamethylhexane	-59.35	5.08	4.59	0.87	4.85	25.91	106.03	106.03
C14H30	Tetradecane	-79.38	0.21	3.32	1.81	-4.07	-20.40	2.38	2.38
C15H12	4-Methylphenanthrene	46.80	3.37	3.12	0.87	5.46	9.39	10.00	10.00
C15H22	1-Methyldiadamantane	-39.85	1.85	-6.00	-23.29	-3.05	-10.15	21.76	21.76
C15H22	3-Methyladamantane	-37.60	0.26	-7.25	-24.12	-5.21	-14.61	14.86	14.86
C15H22	4-Methyldiadamantane	-43.53	3.94	-4.53	-22.21	-1.53	-9.12	20.49	20.49
C15H22	6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-	-24.90	0.79	0.64	-4.95	3.01	10.89	25.39	25.39
C15H30	n-Nonylcyclohexane	-75.58	1.26	2.20	-0.72	-4.44	-22.22	3.21	3.21
C15H32	Pentadecane	-84.81	0.54	3.75	2.25	-4.08	-21.83	3.09	3.09
C16H10	Fluoranthene	69.78	9.20	6.94	3.20	10.05	17.96	2.80	2.80
C16H10	Pyrene	53.94	8.65	7.54	2.25	10.02	13.22	6.55	6.55
C16H14	2,7-Dimethylphenanthrene	34.20	0.79	0.03	-2.25	1.85	7.69	5.70	5.70
C16H14	4,5,9,10-Tetrahydropyrene	21.60	5.69	3.53	-0.46	6.91	7.20	3.79	3.79
C16H14	9,10-Dimethylphenanthrene	40.00	-0.07	-0.38	-3.54	0.63	7.92	13.82	13.82
C16H16	(2.2)Metaparacyclophane	52.18	-8.87	-5.69	-6.93	2.71	1.43	10.38	10.38
C16H16	[2.2]Metacyclophane	40.70	0.91	4.32	4.43	11.82	8.78	17.88	17.88
C16H16	[2.2]Paracyclophane	58.48	-10.85	-7.52	-9.03	1.95	1.36	8.06	8.06
C16H18	1,2,3,6,7,8-Hexahydropyrene	9.73	-0.10	-3.99	-9.26	-0.27	-5.32	-0.52	-0.52
C16H28	Tricyclo[8.2.2.2]-hexadecane	-36.40	3.60	-2.43	6.72	-3.26	-15.72	20.56	20.56
C16H32	1-Hexadecene	-59.37	-2.10	0.55	0.92	-4.10	-22.60	2.99	2.99
C16H32	Decylcyclohexane	-80.51	1.08	2.12	-0.78	-4.94	-24.15	3.42	3.42
C16H32	n-Undecylcyclopentane	-74.70	-2.54	-1.71	-4.11	-9.20	-27.45	-4.36	-4.36
C17H34	n-Dodecylcyclopentane	-79.63	-2.72	-1.78	-4.18	-9.71	-29.39	-4.16	-4.16
C17H34	Undecylcyclohexane	-85.43	0.90	2.04	-0.86	-5.47	-26.09	3.60	3.60
C17H36	Heptadecane	-94.15	-0.33	3.08	1.60	-5.60	-26.21	2.98	2.98
C18H14	p-Terphenyl	66.60	1.40	3.29	0.08	5.85	6.33	3.98	3.98
C18H18	2,5-Diphenyl-1,5-hexadiene	68.00	-9.37	-3.75	-2.86	3.23	3.38	4.52	4.52
C18H18	3,4,5,6-Tetramethylphenanthrene	38.30	-9.96	-7.71	-11.70	-3.06	4.27	10.58	10.58
C18H20	[3.3]Paracyclophane	30.92	-12.16	-7.34	-6.14	-1.30	-4.45	5.97	5.97
C18H22	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be	13.70	4.62	9.08	4.67	13.98	21.41	56.47	56.47
C18H36	Dodecylcyclohexane	-90.36	0.73	1.97	-0.90	-5.95	-28.02	3.83	3.83
C18H36	n-Tridecylcyclopentane	-84.55	-2.91	-1.87	-4.23	-10.22	-31.31	-3.94	-3.94
C18H38	1,1,2,2-Tetra-t-butylethane	-59.90	4.40	0.27	11.64	-1.41	32.30	130.20	130.20
C18H38	Octadecane	-99.08	-0.50	3.01	1.53	-6.11	-28.14	3.18	3.18
C19H20	2,6-Diphenyl-1,6-heptadiene	61.90	-3.61	-1.56	-0.59	5.26	2.99	5.96	5.96
C19H38	n-Tetradecylcyclopentane	-89.48	-3.07	-1.94	-4.31	-10.73	-33.26	-3.76	-3.76
C19H38	n-Tridecylcyclohexane	-95.28	0.55	1.89	-0.97	-6.48	-29.96	4.02	4.02
C19H40	Nonadecane	-104.00	-0.68	2.92	1.46	-6.62	-30.08	3.38	3.38
C20H14	9,10-Dihydro-9,10[1',2']benzanthracene	76.90	2.72	3.16	-5.92	7.94	14.74	10.16	10.16
C20H16	3,9-Dimethylbenz[a]anthracene	45.10	8.60	7.00	3.84	10.25	17.49	14.00	14.00
C20H16	5,6-Dimethyl chrysene	62.70	-2.36	-2.35	-6.91	0.02	8.45	13.54	13.54
C20H16	9,10-Dimethyl-1,2-benzanthracene	66.30	-2.62	-2.60	-6.34	0.48	8.73	13.31	13.31
C20H30	1,3,5-Tri-tert-butyl pentalene	3.40	8.66	6.63	0.34	16.77	40.67	51.18	51.18
C20H30	Hexacyclopropylethane	111.50	3.38	-10.88	32.52	30.43	56.95	70.40	70.40
C20H36	Tetra-tert-butyltetrahedrane	6.20	19.05	9.96	30.67	34.12	73.16	74.67	74.67
C20H38	Meso-3,4-dicyclohexyl-2,5-dimethylhexane	-71.60	-9.91	-8.89	-7.44	-14.35	-23.49	35.58	35.58
C20H40	Tetradecylcyclohexane	-100.21	0.37	1.82	-1.03	-6.98	-31.89	4.23	4.23
C20H42	Eicosane	-108.93	-0.85	2.85	1.41	-7.13	-32.01	3.59	3.59
C21H26	1,8-Paracyclophane	6.90	-3.04	2.30	3.09	4.79	-2.42	16.08	16.08
C21H42	Hexadecylcyclopentane	-99.33	-2.23	-1.18	-2.69	-11.93	-35.35	-1.71	-1.71
C21H42	Pentadecylcyclohexane	-105.14	0.90	2.44	-0.15	-6.95	-32.79	5.33	5.33
C22H26	1,1'-Diphenyl-1,1'-bicyclopentyl	26.60	-3.63	0.05	-4.76	1.89	4.37	38.17	38.17
C22H38	DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl	-50.40	-3.97	-2.42	-2.98	2.31	6.46	68.17	68.17
C22H38	Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth	-58.40	4.46	6.53	6.47	11.32	15.07	77.16	77.16
C22H44	n-Hexadecylcyclohexane	-110.06	0.01	1.66	-1.18	-7.99	-35.76	4.63	4.63
C24H18	p-Quaterphenyl	91.40	-1.05	1.35	-2.91	5.56	6.99	3.84	3.84
C24H30	1,1'-Diphenyl-1,1'-bicyclohexyl	10.40	-2.30	2.88	-3.52	6.90	2.45	53.27	53.27
C24H32	6,6'-Paracyclophane	-18.50	2.89	8.06	11.12	7.79	-3.42	21.02	21.02
C25H20	Tetraphenylmethane	93.90	2.91	11.11	3.78	20.75	23.50	41.17	41.17
C26H18	9,9'-Bi-9H-fluorene	95.40	5.98	7.79	3.74	14.50	27.05	13.55	13.55
C26H22	1,1,1,2-Tetraphenylethane	87.30	2.47	11.54	7.37	20.51	23.27	44.14	44.14
C26H22	1,1,2,2-Tetraphenylethane	85.40	0.52	8.99	7.07	15.13	16.11	27.95	27.95
C26H26	Pentacyclo hexacosa nonane	78.00	-14.09	-5.81	-5.95	11.62	12.23	28.21	28.21
C26H38	2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane	-33.30	2.91	8.10	0.09	14.55	32.25	91.20	91.20
C26H54	11-n-butyl docosane	-141.80	2.57	6.92	7.16	-6.04	-34.99	17.45	17.45
C26H54	5-n-butyl docosane	-140.40	1.27	5.52	5.73	-7.44	-36.35	16.06	16.06
C28H22	9,9'-Dimethyl-9,9'-bifluorene	94.30	-0.44	2.90	-4.09	15.63	34.08	35.53	35.53
C28H38	1,1-Diphenyl-1,1-bicyclooctyl	16.60	-6.01	-1.35	5.21	5.96	-1.64	73.04	73.04
C31H64	11-Decyl heneicosane	-167.30	1.24	6.83	6.63	-8.50	-44.61	18.55	18.55
C32H50	2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc	-60.60	1.35	11.94	6.63	18.02	33.80	121.62	121.62
C32H66	Dotriacontane	-166.50	-4.51	0.38	-0.95	-14.76	-56.77	4.47	4.47
C34H54	4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane	-50.80	-15.22	-1.88	-6.62	2.58	13.32	107.21	107.21
C38H62	5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane	-58.60	-24.39	-10.56	-11.06	-9.61	1.82	103.58	103.58
C38H62	5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane	-58.60	-21.23	-5.59	-5.27	-2.91	7.44	102.80	102.80
N	Nitrogen, cation	448.30	-10.30	-4.76	-2.56	-29.01	-30.96	-30.85	-30.85
N	Nitrogen, atom	113.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00
NH2	Amidogen	45.50	-3.06	-1.08	-1.45	-10.09	-7.09	-8.49	-8.49
NH3	Ammonia	-11.00	6.74	7.86	3.90	7.93	3.71	4.62	4.62
NH4	Ammonium, cation	155.00	-0.19	-3.10	-15.64	-1.60	-4.43	9.63	9.63
LiNH2	LiNH2	8.40	9.62	1.89	-	11.21	-3.82	-3.39	-5.23
CN	Cyanide	104.00	-0.24	-1.86	4.94	24.00	10.37	25.27	25.27
CNH	Hydrogen cyanide	32.30	-2.45	0.94	-1.76	0.64	-1.31	3.00	3.00
CNH	Hydrogen isocyanide	46.40	-7.72	0.16	-3.95	10.19	2.42	21.47	21.47
CNH4	CH2-NH2, cation	178.00	3.13	4.95	-5.71	7.32	-1.76	8.76	8.76
CNH4	CH3-NH.	37.00	-1.83	0.50	2.43	-9.76	-2.90	-4.31	-4.31
CNH4	CH3NH, anion	30.50	0.83	7.38	9.75	-8.37	3.29	-6.40	-6.40
CNH5	Methylamine	-5.50	2.07	3.10	1.27	0.29	-1.91	-2.07	-2.07
LiCN	Lithium isocyanide	32.60	-4.53	-1.55	-	11.91	3.93	4.96	6.13
C2NH3	Acetonitrile	17.70	0.51	2.81	4.06	5.56	1.55	1.50	1.50
C2NH3	Methyl isocyanide	39.08	-0.17	6.39	6.85	15.58	11.27	21.23	21.23
C2NH5	Ethyleneimine (Azirane)	30.20	2.09	-0.64	6.13	1.37	2.89	-5.15	-5.15
C2NH6	Dimethyl nitrogen, anion	24.70	-0.55	6.16	0.67	-16.89	-2.38	-16.20	-16.20
C2NH7	Dimethylamine	-4.43	0.19	1.35	0.60	-3.50	-1.23	-2.24	-2.24
C2NH7	Ethylamine	-11.40	0.06	0.23	-0.32	-1.16	-3.78	-1.88	-1.88
C3NH3	Acrylonitrile	44.10	-0.35	1.89	2.56	6.02	0.82	-0.30	-0.30
C3NH5	Ethyl cyanide	12.10	1.52	3.92	4.72	6.41	0.88	1.62	1.62
C3NH7	Cyclopropylamine	18.42	-0.34	-3.99	0.30	0.23	0.09	-3.07	-3.07
C3NH9	Isopropylamine	-20.00	2.41	1.69	0.71	1.22	0.71	3.61	3.61
C3NH9	n-Propylamine	-16.80	0.58	1.08	0.07	-1.12	-5.33	-1.47	-1.47
C3NH9	Trimethylamine	-5.67	-0.52	1.23	-0.03	-5.25	3.91	2.84	2.84
C4NH5	(E)-2-Butenenitrile	33.63	-0.54	1.52	4.04	6.54	1.45	0.18	0.18
C4NH5	(Z)-2-Butenenitrile	32.03	1.18	3.23	5.54	8.69	3.55	2.06	2.06
C4NH5	3-Butenenitrile	37.70	-0.03	1.66	3.75	6.60	0.55	1.50	1.50
C4NH5	Pyrrole	25.90	0.56	-0.15	-2.92	1.15	13.92	6.48	6.48
C4NH7	Butanenitrile	7.45	0.99	3.31	4.22	5.62	-1.37	1.42	1.42
C4NH7	Isobutane nitrile	5.60	2.37	4.40	4.59	7.74	2.81	5.65	5.65
C4NH9	Pyrrolidine	-0.80	-4.76	-7.13	-7.22	-11.26	-9.69	-15.09	-15.09
C4NH11	2-Butylamine	-25.40	3.57	3.16	1.54	2.13	-0.22	4.99	4.99
C4NH11	2-Methyl-1-propylamine	-23.57	4.32	4.58	2.02	2.05	-1.40	4.30	4.30
C4NH11	N-Butylamine	-22.70	3.56	4.34	2.46	0.74	-4.51	-0.39	-0.39
C4NH11	t-Butylamine	-28.90	4.70	2.80	0.46	3.64	7.51	13.38	13.38
C5NH5	Pyridine	34.60	-2.86	-0.67	-4.17	-4.30	-2.63	-5.86	-5.86
C5NH7	N-Methyl pyrrole	24.60	1.14	0.37	0.85	1.21	19.71	7.61	7.61
C5NH9	1,2,3,6-Tetrahydropyridine	7.10	3.68	0.75	1.74	-0.14	-0.27	-1.02	-1.02
C5NH9	2-Cyanobutane	0.58	2.80	5.08	5.33	7.98	1.76	7.23	7.23
C5NH9	Butyl cyanide	2.65	0.86	3.18	4.04	5.02	-3.41	1.47	1.47
C5NH9	t-Butylnitrile	-0.79	2.26	3.59	2.55	8.52	6.30	13.26	13.26
C5NH11	Cyclopentylamine	-13.11	0.30	-1.76	-4.81	-4.75	-9.64	-9.44	-9.44
C5NH11	Piperidine	-11.30	-2.54	-4.84	-5.26	-7.54	-10.55	-7.31	-7.31
C5NH13	N-Methyl-n-butylamine	-25.90	5.79	6.92	6.25	1.34	0.39	4.17	4.17
C6NH7	1-Cyclopentenecarbonitrile	37.38	-3.02	-2.78	-3.03	-0.20	-4.63	-8.84	-8.84
C6NH7	2-Cyclopentenecarbonitrile	33.90	3.44	3.28	3.11	6.38	1.98	0.98	0.98
C6NH7	2-Methyl pyridine	23.65	-1.93	-0.48	-2.74	-2.57	1.96	-3.99	-3.99
C6NH7	3-Methyl pyridine	24.76	-2.69	-0.37	-3.82	-3.98	-0.76	-4.37	-4.37
C6NH7	4-Methyl pyridine	24.80	-3.51	-1.78	-4.06	-4.10	-0.72	-4.03	-4.03
C6NH7	Aniline	20.80	0.60	1.34	-4.46	4.88	0.61	5.05	5.05
C6NH9	2,5-Dimethyl-1H-pyrrole	9.50	-1.96	-4.02	-5.92	-2.71	13.77	0.61	0.61
C6NH9	Cyclopentanecarbonitrile	11.70	-1.01	-1.06	-1.35	1.29	-8.15	-6.26	-6.26
C6NH13	2-Methylpiperidine	-20.19	4.13	1.77	-1.29	-2.53	-3.05	-1.39	-1.39
C6NH13	Cyclohexamethylenimine	-10.80	-4.51	-7.29	-5.28	-8.90	-15.10	-6.93	-6.93
C6NH13	Cyclohexanamine	-25.07	4.63	2.74	-0.84	0.37	-6.88	-0.75	-0.75
C6NH15	Di-n-propylamine	-27.84	1.72	2.80	2.31	-2.47	-3.78	0.60	0.60
C6NH15	Diiospropylamine	-32.58	1.97	0.21	1.98	-0.61	6.80	12.27	12.27
C6NH15	Triethylamine	-22.06	1.00	-0.95	3.30	-6.66	3.71	7.26	7.26
C7NH5	Phenyl cyanide	51.50	2.03	3.77	2.97	6.89	1.79	0.38	0.38
C7NH9	1-Cyclohexenecarbonitrile	24.27	0.84	0.85	0.83	5.05	-3.94	-3.27	-3.27
C7NH9	2,6-Dimethylpyridine	13.42	-1.76	-1.14	-1.95	-1.48	6.03	-2.78	-2.78
C7NH9	2-Cyclohexenecarbonitrile	26.22	2.27	1.99	1.94	6.83	-2.32	0.33	0.33
C7NH9	Benzylamine	20.98	0.12	-0.12	-1.15	-1.12	-3.86	-1.54	-1.54
C7NH9	m-Toluidine	14.60	-3.29	-3.92	-7.69	-2.69	-1.68	-0.51	-0.51
C7NH9	N-Methylaniline	20.10	1.93	2.33	0.50	0.98	4.03	4.43	4.43
C7NH9	o-Toluidine	12.70	0.46	0.85	-4.68	0.39	0.42	3.37	3.37
C7NH9	p-Toluidine	9.99	2.33	2.48	-2.68	1.96	2.87	3.74	3.74
C7NH11	Cyanocyclohexane	-0.90	3.89	3.95	2.76	6.83	-5.13	2.63	2.63
C7NH11	Cyclohexanecarbonitrile	-0.85	3.84	3.90	2.71	6.78	-5.18	2.58	2.58
C7NH13	Hexahydro-1H-pyrrolizine	-0.93	-7.78	-13.01	-13.98	-18.91	-9.69	-19.18	-19.18
C7NH13	n-Heptanenitrile	-7.40	0.71	3.26	4.11	4.22	-7.07	2.08	2.08
C7NH17	Isopropylbutylamine	-39.44	5.67	5.59	6.01	2.49	3.29	10.53	10.53
C8NH11	1-Norbornylcyanide	17.98	2.58	1.12	-5.05	4.69	0.51	6.27	6.27
C8NH11	1-Norbornylisocyanide	39.60	-3.35	-1.76	-6.65	11.10	8.71	23.46	23.46
C8NH11	5-Ethyl-2-methyl-pyridine	8.34	0.15	2.20	-0.65	-0.44	3.89	0.17	0.17
C8NH11	N,N-Dimethyl aniline	24.02	-0.81	0.03	-0.16	-4.09	6.99	9.39	9.39
C8NH11	N-Ethyl aniline	13.40	0.92	0.76	0.79	0.38	4.17	6.10	6.10
C8NH15	3-Azabicyclo[3.2.2]nonane	-10.44	-2.09	-7.38	-8.69	-7.85	-16.05	-3.44	-3.44
C8NH15	n-Heptyl cyanide	-12.10	0.29	2.96	3.81	3.49	-9.23	2.05	2.05
C8NH17	N-(2-Methylpropylidene)-butylamine	-21.80	0.73	4.72	4.18	-0.12	-0.64	6.57	6.57
C8NH19	2-Methyl-N-(2-methylpropyl)-1-propanamine	-43.21	6.11	6.67	5.37	2.61	2.12	14.77	14.77
C8NH19	Di-sec-butylamine	-43.88	3.69	2.79	5.17	1.38	6.61	17.26	17.26
C8NH19	Dibutylamine	-40.89	4.83	6.00	5.45	-0.25	-4.36	4.26	4.26
C8NH19	N-(2-Methylpropyl)-1-butanamine	-41.80	5.42	6.30	5.06	1.10	-1.27	8.94	8.94
C8NH19	n-Octylamine	-41.46	1.92	3.08	1.25	-2.23	-13.18	-0.52	-0.52
C9NH7	Isoquinoline	48.90	-0.31	1.16	-3.71	-1.83	1.15	-3.74	-3.74
C9NH7	Quinoline	47.92	1.77	2.78	-2.08	-0.49	4.16	-3.30	-3.30
C9NH9	2,6-Dimethylbenzonitrile	34.94	-1.63	-0.13	0.93	6.92	4.71	5.59	5.59
C9NH11	(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.20	-1.90	-3.43	-8.50	3.05	-5.79	3.49	3.49
C9NH11	(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.60	-2.49	-4.01	-8.78	2.86	-6.13	3.46	3.46
C9NH11	1,2,3,4-Tetrahydroquinoline	19.60	-2.80	-4.86	-8.67	-5.97	-4.40	-5.52	-5.52
C9NH11	5,6,7,8-Tetrahydroquinoline	16.96	-4.14	-3.89	-7.91	-6.31	-5.87	-10.02	-10.02
C9NH13	N,N-Dimethyl m-toluidine	17.40	-4.10	-3.83	-3.03	-6.74	6.15	8.75	8.75
C9NH13	N,N-Dimethyl p-toluidine	16.50	-2.16	-1.39	-1.92	-5.84	6.93	8.84	8.84
C9NH13	N-Ethyl m-toluidine	7.29	-2.99	-3.70	-2.48	-2.80	2.83	4.45	4.45
C9NH17	cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine	-15.90	-5.00	-10.94	-12.20	-15.87	-2.00	-10.01	-10.01
C9NH17	Decahydro trans-quinoline	-26.99	-0.37	-4.47	-6.71	-5.70	-12.06	0.11	0.11
C9NH19	2,2,6,6-Tetramethyl piperidine	-38.22	1.78	-3.87	-5.46	-2.30	8.62	24.23	24.23
C10NH9	2-Methyl-quinoline	38.03	1.64	1.79	-1.64	0.25	7.87	-2.36	-2.36
C10NH9	4-Methyl-quinoline	38.74	1.03	2.01	-1.88	0.17	6.34	0.18	0.18
C10NH9	6-Methyl-quinoline	38.48	1.48	2.13	-2.18	-0.55	5.83	-1.56	-1.56
C10NH9	8-Methyl-quinoline	40.08	0.40	1.53	-3.34	-0.75	4.88	-2.02	-2.02
C10NH11	2,4,6-Trimethyl-benzonitrile	25.43	-2.47	-1.70	0.81	6.95	6.46	7.56	7.56
C10NH11	2,4,6-Trimethylphenyl isocyanide	56.60	-15.26	-10.44	-9.95	4.15	5.95	15.00	15.00
C10NH15	N,N-Diethyl aniline	14.80	-5.47	-5.38	-2.46	-6.26	4.85	5.92	5.92
C10NH19	n-Nonyl cyanide	-21.90	-0.10	2.77	3.63	2.43	-13.15	2.41	2.41
C11NH11	2,6-Dimethyl quinoline	28.90	1.12	1.05	-2.02	-0.10	9.24	-0.93	-0.93
C11NH11	2,7-Dimethyl quinoline	29.11	0.68	0.35	-2.27	-0.33	9.12	-1.10	-1.10
C11NH15	1-Adamantyl cyanide	-1.80	2.60	-1.96	-11.32	4.17	-7.10	13.17	13.17
C11NH15	1-Adamantyl isocyanide	17.48	-0.82	-2.71	-9.47	13.53	6.71	32.52	32.52
C11NH17	2-Methyl-6-t-butylaniline	-10.70	4.32	4.19	-1.07	6.55	10.83	30.37	30.37
C11NH21	n-Undecanenitrile	-27.10	0.00	2.97	3.84	2.20	-14.80	2.88	2.88
C12NH9	Carbazole	50.10	5.97	3.23	-2.46	4.89	17.66	4.06	4.06
C12NH11	2-Biphenylamine	44.08	-0.43	0.54	-5.72	2.86	2.07	3.70	3.70
C12NH11	Biphenylamine	48.20	2.12	1.40	-2.07	3.02	8.20	7.83	7.83
C12NH23	2-n-Butyl-2-methylhexanenitrile	-31.84	0.34	3.61	4.29	5.59	-4.72	24.55	24.55
C13NH9	6,7-Benzoquinoline	58.20	5.96	6.61	0.12	2.76	9.67	2.29	2.29
C13NH9	a-Benzoquinoline	59.85	4.11	4.52	-1.99	2.55	8.27	-0.03	-0.03
C13NH9	Acridine	65.46	6.24	5.45	-0.01	3.77	11.55	-1.27	-1.27
C13NH9	Benzo[f]quinoline	55.90	8.66	8.80	2.80	6.03	13.11	5.49	5.49
C13NH9	Phenanthridine	57.48	6.68	7.33	0.84	3.48	10.39	3.01	3.01
C13NH11	N-Methylcarbazole	47.60	8.13	6.18	2.99	5.13	25.03	8.41	8.41
C13NH15	1,2,3,4-Tetrahydro-N-methylcarbazole	22.30	3.47	0.20	-3.12	-0.21	16.12	0.55	0.55
C14NH13	9-Ethyl-9H-carbazole	40.56	7.32	5.35	3.45	6.08	25.87	10.46	10.46
C14NH27	Tetradecanenitrile	-41.78	-0.63	2.64	3.54	0.58	-20.70	3.39	3.39
C16NH35	Dioctylamine	-76.53	-0.35	1.61	1.14	-8.09	-23.63	2.04	2.04
C18NH15	Triphenylamine	78.10	1.30	1.88	-2.30	6.17	20.08	15.65	15.65
C24NH51	Trioctylamine	-114.00	0.26	4.35	4.96	-10.73	-25.62	14.59	14.59
N2	Nitrogen	0.00	32.99	40.57	31.79	17.55	11.15	8.26	8.26
N2H2	Diazene	36.00	7.51	12.18	11.62	1.73	-4.47	-4.17	-4.17
N2H4	Hydrazine	22.80	-7.49	-7.57	-0.33	-2.16	-9.15	-8.65	-8.65
CN2H2	Diazomethane	71.00	-15.03	-12.98	-11.93	-10.00	-8.40	-3.77	-3.77
CN2H2	N=N-CH2-	79.00	14.87	17.14	22.22	12.65	7.80	-6.62	-6.62
CN2H6	Methylhydrazine	22.60	-8.16	-8.54	-1.35	-4.72	-5.29	-8.25	-8.25
C2N2	Cyanogen	73.80	-2.31	0.36	-0.57	3.64	-5.90	-7.25	-7.25
C2N2H8	1,1-Dimethylhydrazine	20.00	-7.18	-7.50	-1.80	-4.93	3.96	-1.91	-1.91
C2N2H8	1,2-Dimethylhydrazine	22.00	-8.47	-8.83	-1.43	-6.46	-0.51	-7.02	-7.02
C2N2H8	Ethylenediamine	-4.10	1.00	-0.49	-1.27	-2.15	-9.14	-1.78	-1.78
C3N2H4	1H-Pyrazole	42.90	1.89	-0.07	-0.05	5.87	22.59	2.42	2.42
C3N2H4	Imidazole	31.76	1.46	2.27	-3.81	-0.51	19.02	1.43	1.43
C3N2H10	1,2-Propanediamine	-12.81	1.50	-0.33	-1.79	-0.50	-6.29	2.17	2.17
C4N2	Dicyanoacetylene	126.50	0.11	1.67	-3.95	1.50	-6.77	-15.16	-15.16
C4N2H2	Fumaronitrile	81.30	-3.72	-1.55	0.00	4.63	-5.34	-6.62	-6.62
C4N2H4	1,3-Diazine	47.00	-6.80	-1.88	-8.04	-9.10	-3.16	-12.10	-12.10
C4N2H4	Pyrazine	46.90	-2.55	0.65	-6.25	-7.65	-2.75	-9.22	-9.22
C4N2H4	Pyridazine	66.50	-13.35	-11.32	-15.94	-10.58	-11.25	-22.96	-22.96
C4N2H4	Succinonitrile	50.11	-1.37	0.76	3.07	7.13	-4.90	-1.28	-1.28
C4N2H6	2-Methyl-1H-imidazole	21.50	2.26	1.95	-3.24	-0.31	21.25	-0.02	-0.02
C4N2H8	(Dimethylamino) acetonitrile	27.34	0.88	2.29	2.43	-0.39	4.93	4.17	4.17
C4N2H8	1,4,5,6-Tetrahydropyrimidine	13.20	-0.82	0.12	-2.74	-3.58	-0.79	-4.27	-4.27
C4N2H10	Piperazine	6.00	-0.79	-4.63	-5.47	-9.97	-8.53	-8.89	-8.89
C5N2H6	2-Aminopyridine	28.23	-0.05	2.34	-5.92	1.14	5.32	0.57	0.57
C5N2H6	3-Aminopyridine	34.46	-3.04	-1.79	-10.39	-6.35	-4.46	-5.23	-5.23
C5N2H6	4-Aminopyridine	31.05	-3.20	-1.61	-9.43	0.01	-1.60	0.40	0.40
C5N2H6	Dimethyl propanedinitrile	47.12	-1.95	-0.35	-1.37	7.49	0.27	5.65	5.65
C5N2H8	2-Ethyl-1H-imidazole	16.30	2.51	2.63	-2.91	0.10	20.17	0.26	0.26
C5N2H10	Diethylcyanamide	15.20	3.86	5.76	4.54	7.79	10.25	14.17	14.17
C5N2H12	Butylmethyldiazene	18.86	-5.19	-1.43	1.35	-8.11	-3.41	-13.19	-13.19
C5N2H12	Butylmethyldiazine	18.90	-3.97	-0.24	3.13	-7.11	-1.95	-12.46	-12.46
C5N2H14	N,N-Dimethyl-1,3-propanediamine	-8.29	1.70	2.02	0.87	-5.82	-0.93	3.46	3.46
C6N2H4	2-Cyanopyridine	67.09	0.38	2.14	-2.07	-0.14	0.77	-6.88	-6.88
C6N2H4	3-Cyanopyridine	66.42	-2.48	0.24	-3.45	-0.17	-2.56	-6.79	-6.79
C6N2H4	4-Cyanopyridine	67.76	-2.86	-0.54	-3.97	-1.12	-2.99	-6.94	-6.94
C6N2H8	2,3-Dimethyl pyrazine	30.11	-4.24	-1.63	-6.94	-9.38	3.46	-8.36	-8.36
C6N2H8	Hexanedinitrile	35.70	0.36	3.24	6.12	9.53	-5.33	2.82	2.82
C6N2H8	Phenylhydrazine	48.49	-4.84	-6.64	-3.10	-0.87	-1.90	-3.31	-3.31
C6N2H12	3(Dimethylamino) propanenitrile	21.60	-5.65	-3.81	-2.19	-5.75	-4.38	0.52	0.52
C6N2H12	Tetramethyldiazetine	35.90	9.18	3.62	1.22	-1.53	21.38	-2.25	-2.25
C6N2H12	Triethylenediamine	11.50	-0.66	-6.38	-8.30	-8.84	9.26	7.84	7.84
C6N2H14	1,2-Diisopropyldiazene	8.60	-1.87	-0.56	0.97	-2.75	4.35	-4.86	-4.86
C6N2H14	Dipropyldiazene	12.40	-4.16	-0.57	2.28	-6.81	-6.16	-13.32	-13.32
C7N2H6	1H-Benzimidazole	43.43	8.07	7.68	-0.24	4.24	23.55	2.32	2.32
C7N2H6	1H-Indazole	58.08	4.99	2.00	0.27	7.52	24.13	0.22	0.22
C7N2H10	1-Methyl-1-phenylhydrazine	50.38	-4.56	-6.67	-2.69	-2.07	6.98	4.10	4.10
C7N2H10	t-Butylmalononitrile	30.29	3.39	4.86	3.94	15.18	7.16	22.23	22.23
C7N2H10	Trimethyl pyrazine	17.80	-3.01	-0.38	-6.02	-6.33	6.56	-7.26	-7.26
C7N2H12	1-Piperidineacetonitrile	19.80	3.11	1.75	0.03	-1.33	-1.02	-0.19	-0.19
C7N2H14	3,3,5,5-Tetramethyl-1-pyrazoline	9.40	-4.14	-6.73	-11.23	-5.96	8.43	-4.19	-4.19
C8N2H4	m-Dicyanobenzene	86.69	-0.46	1.81	0.89	8.16	-0.65	-2.93	-2.93
C8N2H4	o-Dicyanobenzene	87.83	-0.01	2.29	0.90	8.72	-0.25	-2.57	-2.57
C8N2H4	p-Dicyanobenzene	85.64	0.39	2.73	1.96	9.09	0.40	-1.76	-1.76
C8N2H6	Phthalazine	78.85	-9.44	-7.71	-13.67	-6.71	-6.20	-19.90	-19.90
C8N2H6	Quinazoline	58.10	-0.09	3.74	-4.14	-3.70	4.95	-7.87	-7.87
C8N2H6	Quinoxaline	57.43	5.65	7.36	-1.02	-1.37	8.02	-4.78	-4.78
C8N2H12	n-Pentylmalonodinitrile	32.45	-1.09	1.52	1.77	6.21	-9.32	1.77	1.77
C8N2H12	Tetramethylbutanedinitrile	24.05	1.35	3.52	1.99	16.25	11.45	32.70	32.70
C8N2H12	Tetramethylpyrazine	13.10	-6.39	-3.90	-8.89	-10.52	5.36	-8.97	-8.97
C8N2H14	1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene	22.08	-7.34	-11.05	-19.54	-7.94	-1.89	-8.35	-8.35
C8N2H16	3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin	10.00	-12.08	-13.82	-19.51	-9.38	-3.15	-3.27	-3.27
C8N2H18	Di-n-butyldiazene	2.19	-3.78	-0.15	2.57	-7.40	-6.09	-12.51	-12.51
C8N2H18	Di-tert-butyldiazene	-8.70	2.64	2.35	1.61	3.61	19.24	13.63	13.63
C8N2H20	1,2-Dibutylhydrazine	-14.20	-4.62	-5.98	2.32	-4.28	-5.50	-0.13	-0.13
C9N2H8	3-Quinolinamine	49.81	-0.44	-0.50	-10.23	-4.61	0.36	-4.67	-4.67
C9N2H8	5-Quinolinamine	50.33	-1.52	-1.01	-10.09	0.09	2.30	1.13	1.13
C9N2H8	6-Quinolinamine	49.26	-1.13	-1.31	-10.39	-4.10	1.23	-4.09	-4.09
C9N2H8	8-Quinolinamine	44.84	1.85	3.18	-7.42	3.86	4.87	3.54	3.54
C9N2H18	2-(Diethylamino)-pentanenitrile	-1.10	1.65	3.38	4.73	1.79	6.67	15.15	15.15
C10N2H8	2,2-Bipyridyl	69.10	-2.65	-0.93	-8.15	-6.58	2.68	-8.46	-8.46
C10N2H8	2,4-Bipyridyl	67.93	-1.33	0.82	-5.97	-5.67	2.92	-4.05	-4.05
C10N2H8	4,4'-Bipyridine	70.05	-6.05	-2.95	-9.72	-7.94	-2.10	-8.97	-8.97
C10N2H10	2,3-Dimethyl quinoxaline	41.32	2.62	3.87	-2.47	-2.46	12.66	-4.98	-4.98
C10N2H12	alpha N,N-dimethylamino phenylacetonitrile	52.66	-5.76	-4.30	-3.01	-4.47	2.39	6.20	6.20
C10N2H16	Ethyl(1,1-dimethylpropyl)malonodinitrile	14.64	5.79	8.95	6.15	19.89	13.19	41.93	41.93
C10N2H16	Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile	15.31	2.90	6.44	4.18	17.60	11.30	39.70	39.70
C10N2H16	Methyl(1,1,2-trimethylpropyl)malonodinitrile	18.96	3.52	6.13	4.04	18.34	14.18	47.29	47.29
C12N2H8	Phenazine	80.90	5.32	4.74	-3.88	-2.15	11.91	-9.27	-9.27
C12N2H8	Phenazone	89.90	-3.66	-3.85	-12.70	-5.33	0.15	-17.38	-17.38
C12N2H10	cis-Azobenzene	107.70	-17.67	-15.75	-21.17	-14.84	-12.41	-24.31	-24.31
C12N2H10	Diphenyl diazene	96.90	-1.56	-0.99	-2.94	-6.35	2.99	-15.40	-15.40
C12N2H12	4,4'-Dimethyl-2,2'-bipyridine	50.02	-4.19	-3.35	-8.29	-6.59	6.15	-4.95	-4.95
C12N2H20	1,(1-Piperidinyl) cyclohexanecarbonitrile	0.84	4.06	0.10	-3.91	1.60	0.91	16.78	16.78
LiC12N2H23	Li(I)(Cp)N2 (SIJNII)	-18.00	-5.81	1.69	-	11.00	48.81	-144.17	0.54
C13N2H16	a-Phenyl-1-piperidineacetonitrile	45.43	3.13	1.72	-1.37	2.41	3.68	8.02	8.02
LiC14N2H25	Li(I)N2C5 (FAGCAR)	26.60	-18.03	-14.13	-	2.39	28.20	-245.70	21.50
C18N2H12	2,2'-Biquinoline	101.80	0.78	0.38	-8.91	-4.14	11.72	-8.45	-8.45
C20N2H36	Tetraisobutylsuccinonitrile	-26.70	-6.48	1.96	6.58	13.27	6.02	76.40	76.40
N3	Azide	99.00	7.94	10.63	-0.39	2.65	3.02	-1.90	-1.90
N3H	Hydrazoic acid	70.30	2.96	3.81	1.02	4.94	5.52	2.75	2.75
C3N3H3	1,3,5-Triazine	53.98	-4.53	5.10	-4.37	-7.85	3.96	-14.04	-14.04
C5N3H	Ethylenetricarbonitrile	124.40	-7.62	-5.07	-5.19	2.39	-11.15	-14.00	-14.00
C5N3H3	1,1,1-Ethanetricarbonitrile	100.97	-6.19	-4.71	-7.21	3.36	-8.24	-4.84	-4.84
C9N3H3	1,3,5-Tricyanobenzene	121.80	-0.99	1.79	0.36	10.77	-1.75	-5.03	-5.03
C11N3H7	1,1,1-Tricyano-2-phenyl ethane	129.24	-4.59	-2.94	-5.54	7.67	-6.03	1.11	1.11
C15N3H11	2,2',6',2'-Terpyridine	94.30	6.50	8.34	-3.50	0.44	16.28	-5.81	-5.81
LiC15N3H28	Li(I)N3C (DANKUY)	18.90	-2.72	-2.11	-	-9.06	27.03	-52.11	17.21
CN4H2	1-H Tetrazole	76.60	-1.55	3.78	-1.03	9.59	32.98	-22.83	-22.83
CN4H2	2-H-Tetrazole	79.95	-3.60	-0.04	-2.32	8.40	33.27	-21.90	-21.90
C6N4	Tetracyanoethylene	168.50	-10.47	-7.76	-9.71	0.55	-16.21	-20.58	-20.58
C6N4H12	1,3,5,7-Tetraazaadamantane	47.60	-16.19	-19.63	-21.97	-23.57	19.48	3.76	3.76
LiC12N4H32	Li(I)N4(+) (PIKWAH)	50.10	-7.07	-10.92	-	13.18	27.36	59.23	52.48
C3N6H6	Melamine	12.40	20.07	30.09	4.57	12.29	52.25	13.10	13.10
O	Oxygen, atom	59.56	0.00	0.00	0.00	0.00	0.00	0.00	0.00
HO	Hydroxyl radical	9.50	-2.24	3.82	-6.71	-6.66	-8.87	-9.27	-9.27
HO	Hydroxide, anion	-33.20	-0.65	0.17	23.66	15.70	19.08	27.42	27.42
H2O	Water	-57.80	0.00	3.49	-0.06	4.37	-1.45	-3.15	-3.15
H3O	Hydronium, cation	138.90	12.41	8.25	4.72	26.69	11.71	-3.93	-3.93
LiO	Lithium oxide (LiO)	18.10	0.18	-3.95	-	-1.77	-7.82	4.64	-1.60
LiHO	Lithium hydroxide	-56.90	-2.31	-1.19	-	7.75	2.93	-0.42	-6.61
Li2O	Lithium oxide (Li2O)	-38.40	-7.78	-16.43	-	-2.35	-4.58	-8.55	-14.09
BeHO	Beryllium hydroxide	-27.40	6.88	-1.23	-	8.10	-0.22	0.77	0.77
Be2O	Beryllium oxide	-15.00	31.09	2.22	-	-4.74	-1.22	40.51	40.51
CO	Carbon monoxide	-26.42	8.11	12.70	12.55	6.66	20.72	20.49	20.49
CHO	HCO, cation	199.00	-16.64	-16.52	-21.84	-22.11	-11.52	-14.14	-14.14
CHO	HCO	10.40	-12.94	-13.98	-15.31	-19.68	-11.38	-10.76	-10.76
CH2O	Formaldehyde	-25.95	0.41	5.25	-3.56	-8.15	-5.56	-6.95	-6.95
CH3O	CH2OH, cation	168.00	-0.28	-0.40	-5.65	-1.73	-6.71	-12.46	-12.46
CH3O	Methoxy, radical	-0.50	-2.10	1.41	-4.57	-9.99	-8.79	-5.35	-5.35
CH3O	Methoxy, anion	-36.00	4.03	2.01	6.58	-1.96	-2.52	-3.77	-3.77
CH4O	Methanol	-48.10	-0.84	-0.24	-2.03	-3.80	-8.95	-9.28	-9.28
LiCH3O	Lithium methoxide	-53.90	1.90	3.28	-	6.30	1.97	-5.89	-9.40
C2H2O	Ketene	-11.40	-7.37	-7.09	1.05	2.17	5.71	4.57	4.57
C2H4O	Acetaldehyde	-39.73	-1.40	1.54	-1.26	-4.50	-1.87	-2.58	-2.58
C2H4O	Ethylene oxide	-12.58	1.32	2.52	7.80	4.42	3.59	-2.99	-2.99
C2H5O	Ethoxy, anion	-47.50	3.33	1.22	9.86	2.71	1.98	2.16	2.16
C2H6O	Dimethyl ether	-43.99	-1.01	-1.79	-1.12	-4.36	-9.22	-7.27	-7.27
C2H6O	Ethanol	-56.20	0.33	1.31	0.40	-0.69	-6.50	-6.83	-6.83
C3H6O	Acetone	-51.99	-3.48	-2.45	-0.72	-1.37	2.75	2.54	2.54
C3H6O	Propanal	-45.50	-0.45	3.02	-0.27	-3.70	-2.83	-1.92	-1.92
C3H6O	Trimethylene oxide	-19.25	-6.12	-9.83	-6.28	-7.51	-6.35	-17.96	-17.96
C3H8O	Isopropanol	-65.10	-2.07	-2.06	-1.67	-0.70	-4.49	-0.02	-0.02
C3H8O	Methyl ethyl ether	-51.70	-0.24	-0.50	1.09	-1.28	-7.14	-4.97	-4.97
C3H8O	Propanol	-61.20	-0.99	-0.23	-1.39	-2.46	-9.39	-6.36	-6.36
C4H4O	Acetyl acetylene	15.60	0.86	0.39	-8.78	-6.77	0.63	-3.26	-3.26
C4H4O	Furan	-8.30	2.64	0.00	1.32	4.21	11.20	-0.37	-0.37
C4H6O	2,3-Dihydrofuran	-17.27	-7.82	-10.01	-8.33	-7.60	-7.48	-12.64	-12.64
C4H6O	Crotonaldehyde	-24.00	-1.40	1.16	-1.08	-4.35	-2.50	-3.87	-3.87
C4H6O	Divinyl ether	-3.27	-3.80	-4.01	1.00	2.48	4.53	1.22	1.22
C4H8O	Butanal	-48.90	-1.91	1.46	-1.86	-5.71	-6.27	-3.29	-3.29
C4H8O	Isobutanal	-51.60	0.47	4.01	-0.84	-3.21	-1.51	0.99	0.99
C4H8O	Methyl ethyl ketone	-57.10	-2.31	-0.37	-0.26	-0.40	1.89	2.99	2.99
C4H8O	Tetrahydrofuran	-44.02	-4.95	-7.35	-6.25	-7.36	-14.44	-15.33	-15.33
C4H10O	Diethyl ether	-60.30	1.44	1.78	4.21	2.80	-4.12	-1.76	-1.76
C4H10O	t-Butanol	-74.70	-0.04	-0.41	-0.65	3.37	3.04	10.36	10.36
C5H8O	2,3-Dihydro-5-methyl-furan	-31.10	-4.84	-6.77	-3.74	-2.57	-0.50	-8.83	-8.83
C5H8O	2-Ethylacrolein	-31.40	3.26	6.99	1.34	-0.17	1.44	3.37	3.37
C5H8O	3,4-Dihydro-2H-pyran	-27.00	-7.54	-9.81	-7.69	-6.37	-11.22	-12.42	-12.42
C5H8O	3-Penten-2-one	-32.60	-7.81	-6.67	-4.75	-4.61	-1.47	-2.28	-2.28
C5H8O	Cyclopentanone	-46.03	-7.60	-7.89	-8.09	-9.20	-9.29	-11.07	-11.07
C5H10O	Diethyl ketone	-61.60	-1.70	1.26	-0.35	0.01	0.43	2.92	2.92
C5H10O	Tetrahydropyran	-53.40	-2.60	-4.97	-4.27	-4.08	-13.74	-8.72	-8.72
C5H12O	t-Butyl methyl ether	-67.80	-0.39	-1.97	0.20	3.58	2.89	13.16	13.16
C6H5O	Phenoxy, anion	-40.50	-10.36	-10.62	0.61	-3.69	-0.55	-1.81	-1.81
C6H6O	Phenol	-23.04	0.88	1.87	0.01	1.29	0.71	-3.72	-3.72
C6H10O	4-Methyl-3-penten-2-one	-42.60	-7.75	-8.66	-2.22	-2.02	1.72	5.02	5.02
C6H10O	Cyclohexanone	-54.04	-5.50	-5.79	-6.57	-6.19	-9.38	-6.16	-6.16
C6H12O	Methyl neopentyl ketone	-76.60	6.46	8.66	5.61	9.14	15.05	25.73	25.73
C6H14O	Di-isopropyl ether	-76.30	0.17	-0.78	4.25	6.49	4.23	13.81	13.81
C7H6O	Benzaldehyde	-8.80	2.68	5.84	-0.27	-1.93	-0.21	-0.86	-0.86
C7H8O	Anisole	-17.30	0.23	0.37	1.92	2.66	1.36	-0.46	-0.46
C7H8O	m-Cresol	-31.94	-0.34	-0.10	-0.56	0.85	2.02	-2.33	-2.33
C7H8O	o-Cresol	-30.67	-0.11	1.52	-1.13	0.96	1.57	-2.63	-2.63
C7H8O	p-Cresol	-29.94	-1.32	-0.23	-2.28	-1.06	0.05	-4.71	-4.71
C7H10O	2-Methyl-5-hexen-3-yn-2-ol	11.00	-4.01	-5.66	-11.06	-4.10	-2.75	-5.75	-5.75
C7H10O	2-Norbornanone	-40.80	0.52	-0.91	-7.14	-2.38	1.68	3.41	3.41
C7H10O	cis-2,3-Epoxybicyclo[2.2.1]heptane	-12.90	10.78	9.14	7.94	13.74	17.46	15.70	15.70
C7H10O	Norbornan-7-one	-32.00	-5.40	-6.86	-13.02	-8.81	-4.56	-5.68	-5.68
C7H12O	1-Methoxy cyclohexene	-38.47	-6.82	-8.68	-6.69	-5.26	-11.35	-10.67	-10.67
C7H12O	Bicyclo[2.2.1]heptan-7-ol	-52.00	-0.53	-2.53	-9.91	-3.90	-7.80	0.84	0.84
C7H12O	cis-1,2-Epoxycycloheptane	-36.40	4.48	2.75	9.86	7.58	2.55	0.74	0.74
C7H12O	Cycloheptanone	-59.30	-1.32	-1.79	-0.95	-0.90	-6.28	-0.23	-0.23
C7H14O	2,4-Dimethyl 3-pentanone	-74.40	0.69	4.54	0.47	2.99	5.37	11.30	11.30
C7H14O	2-Methyl cis-cyclohexanol	-71.87	-4.46	-5.78	-7.61	-5.21	-15.37	-1.89	-1.89
C7H14O	3,3-Dimethyl-2-pentanone	-72.60	-1.42	1.24	-1.29	1.21	6.26	21.19	21.19
C7H14O	4-Heptanone	-71.30	-2.85	-0.08	-1.01	-1.29	-3.77	3.48	3.48
C7H14O	Heptanal	-63.10	-3.02	0.67	-2.65	-7.79	-12.64	-3.27	-3.27
C7H14O	t-Butyl ethyl ketone	-75.00	0.78	4.15	0.19	3.27	7.84	20.41	20.41
C7H16O	n-Heptanol	-81.20	-0.10	1.22	0.32	-2.73	-15.76	-5.47	-5.47
C7H16O	t-Butyl isopropyl ether	-85.50	1.81	0.80	5.42	11.15	11.87	25.01	25.01
C8H6O	Benzofuran	3.30	6.53	4.79	4.55	8.60	17.40	0.47	0.47
C8H8O	1,3-Dihydro isobenzofuran	-7.20	-5.00	-7.58	-6.75	-6.01	-7.47	-13.25	-13.25
C8H8O	1-Phenylethenol	-11.00	1.84	2.87	3.19	6.40	6.32	5.85	5.85
C8H8O	2,3-Dihydro-benzofuran	-11.10	-3.76	-5.20	-4.92	-2.73	-0.84	-11.02	-11.02
C8H8O	Acetophenone	-20.70	1.01	2.90	1.26	2.93	5.59	7.16	7.16
C8H10O	2,3-Dimethyl phenol	-37.59	-2.11	-1.26	-2.99	-1.78	2.33	1.89	1.89
C8H10O	2,4-Dimethyl phenol	-38.95	-0.74	0.29	-1.77	-1.25	2.94	-0.53	-0.53
C8H10O	2,5-Dimethyl phenol	-38.70	-1.68	-1.14	-2.30	-1.64	2.61	-0.61	-0.61
C8H10O	2,6-Dimethyl phenol	-38.68	-0.50	1.10	-1.59	-0.13	3.59	1.04	1.04
C8H10O	2-Ethyl phenol	-34.71	-0.23	1.66	-0.69	1.63	0.16	-0.56	-0.56
C8H10O	3,4-Dimethyl phenol	-37.44	-1.99	-1.61	-2.79	-2.20	2.42	-0.55	-0.55
C8H10O	3,5-Dimethyl phenol	-38.63	-3.80	-4.37	-3.36	-1.78	1.16	-3.06	-3.06
C8H10O	3-Ethyl phenol	-34.94	-1.95	-0.91	-2.03	-0.80	-0.72	-4.16	-4.16
C8H10O	4-Ethyl phenol	-34.48	-1.58	0.02	-2.28	-1.22	-1.19	-4.97	-4.97
C8H10O	Benzyl alcohol	-22.60	-8.31	-8.22	-8.42	-8.43	-15.66	-11.47	-11.47
C8H10O	Ethoxybenzene	-24.30	-0.12	0.50	3.46	5.14	2.74	1.28	1.28
C8H10O	Phenetole	-26.30	1.00	1.41	4.45	5.77	4.85	4.35	4.35
C8H12O	1-Methylnorcamphor	-48.90	1.08	-0.76	-7.95	-0.97	5.35	8.07	8.07
C8H12O	Bicyclo[2.2.2]octanone	-52.20	-4.21	-6.16	-11.21	-5.68	-9.46	-1.16	-1.16
C8H12O	Bicyclo[3.2.1]octan-2-one	-52.00	-2.47	-4.15	-9.20	-4.47	-6.24	-0.07	-0.07
C8H12O	Bicyclo[3.2.1]octan-3-one	-52.90	-3.45	-6.01	-9.55	-4.62	-6.30	0.86	0.86
C8H12O	Bicyclo[3.2.1]octan-8-one	-46.20	-6.16	-7.84	-13.27	-8.60	-10.28	-6.41	-6.41
C8H12O	cis-Bicyclo[3.3.0]-octan-2-one	-55.00	-2.96	-5.21	-7.57	-7.14	-8.68	-8.96	-8.96
C8H12O	trans-Bicyclo[3.3.0]-octan-2-one	-49.40	4.23	2.06	-0.61	0.94	1.38	1.25	1.25
C8H14O	3-Oxabicyclo[3,2,2]nonane	-53.20	-1.75	-6.58	-7.63	-4.03	-17.08	-4.85	-4.85
C8H14O	6-Methyl-5-hepten-2-one	-60.10	-0.22	1.12	4.22	3.51	5.63	11.79	11.79
C8H14O	8-Oxatricyclo[3,2,1,0(1,5)]octane	6.40	23.77	21.53	32.46	43.32	36.81	43.88	43.88
C8H14O	Bicyclo(2.2.2)octan-2-ol	-68.00	-0.06	-3.45	-8.11	-2.09	-13.49	1.97	1.97
C8H14O	cis-1,2-Epoxycyclooctane	-39.50	6.86	5.01	14.73	10.24	3.73	5.19	5.19
C8H14O	Cyclooctanone	-65.05	-0.56	-0.62	2.46	0.57	-6.14	3.58	3.58
C8H16O	2,2,4-Trimethyl-3-pentanone	-80.86	0.98	4.97	-0.31	4.65	9.76	24.30	24.30
C8H16O	2-Octanone	-82.47	2.41	4.61	4.97	3.21	-0.23	9.62	9.62
C8H16O	3,3,4-Trimethyl pentan-2-one	-78.50	-0.21	2.60	-0.43	4.63	9.50	30.01	30.01
C8H16O	3-Octanone	-80.93	2.04	5.11	3.84	3.00	-0.91	8.08	8.08
C8H16O	4-Octanone	-83.49	4.30	7.22	6.22	5.51	1.60	10.95	10.95
C8H16O	Octanal	-69.77	-1.45	2.34	-0.97	-6.55	-12.83	-1.32	-1.32
C8H18O	1-Octanol	-85.30	-1.09	0.32	-0.57	-4.06	-18.52	-6.09	-6.09
C8H18O	1-Tert-butoxybutane	-86.28	0.69	0.03	3.40	6.99	2.32	17.12	17.12
C8H18O	2-(1,1-Dimethylethoxy)-butane	-90.82	2.43	2.06	6.54	11.20	11.04	27.64	27.64
C8H18O	Di-n-butyl ether	-79.80	0.71	1.23	3.58	0.89	-11.90	-1.16	-1.16
C8H18O	Di-sec-butyl ether	-86.30	0.32	0.52	5.66	6.78	1.68	17.31	17.31
C8H18O	sec-Butyl-tert-butyl ether	-88.00	1.62	1.03	3.73	9.08	6.42	22.68	22.68
C8H18O	tert-Butyl ether	-86.30	-2.21	-4.52	1.76	9.54	14.77	34.56	34.56
C8H18O	tert-Butyl isobutyl ether	-88.00	1.57	0.94	3.51	8.37	6.40	22.68	22.68
C9H10O	3,4-Dihydro-1H-2-benzopyran	-15.10	-7.88	-9.97	-9.50	-7.46	-12.79	-11.69	-11.69
C9H10O	3,4-Dihydro-2H-1-benzopyran	-19.70	-5.33	-6.24	-6.12	-2.63	-5.04	-9.11	-9.11
C9H10O	Benzyl methyl ketone	-22.62	-5.54	-4.25	-2.88	-1.93	0.54	1.89	1.89
C9H12O	2(-1-Methylethyl)-phenol	-41.90	1.10	2.82	0.68	3.73	3.53	4.80	4.80
C9H12O	2,4,6-Trimethyl phenol	-42.29	-6.15	-4.78	-7.17	-5.71	-0.29	-3.03	-3.03
C9H12O	3(-1-Methylethyl)-phenol	-41.90	-0.18	1.00	-0.96	1.53	2.36	2.28	2.28
C9H12O	4-(-1-Methylethyl)-phenol	-41.90	0.56	2.07	-0.81	1.49	2.28	1.89	1.89
C9H14O	2,6,6-Trimethyl-2-cyclohexen-1-one	-55.60	1.81	2.90	-2.07	4.68	8.16	15.69	15.69
C9H14O	Bicycle[3.3.1]nonan-9-one -check -3-one	-57.30	-3.29	-4.89	-7.89	-3.91	-10.30	-1.12	-1.12
C9H14O	cis Octahydro-2H-inden-2-one	-59.66	-3.20	-6.52	-6.78	-6.05	-11.17	-4.59	-4.59
C9H14O	trans Octahydro-2H-inden-2-one	-59.56	-3.57	-6.32	-8.29	-6.22	-9.63	-2.51	-2.51
C9H16O	Cyclononanone	-66.90	-3.28	-3.21	1.67	-1.99	-9.78	5.20	5.20
C9H18O	2,6-Dimethyl-4-heptanone	-85.49	0.06	1.83	1.11	2.80	2.12	15.81	15.81
C9H18O	2-Nonanone	-81.45	-3.72	-1.39	-1.03	-3.21	-8.07	3.16	3.16
C9H18O	3,3,4,4-Tetramethyl-2-pentanone	-83.10	-0.04	2.09	-1.16	6.19	13.53	45.54	45.54
C9H18O	5-Nonanone	-82.44	-1.79	1.29	0.21	-0.93	-6.27	5.18	5.18
C9H18O	Di-tert-butyl ketone	-82.65	0.28	3.65	-0.98	3.81	13.84	39.02	39.02
C9H20O	1-Nonanol	-89.76	-1.74	-0.22	-1.10	-5.04	-20.92	-6.35	-6.35
C9H20O	Amyl-t-butyl ether	-91.00	0.03	-0.75	3.14	5.08	0.51	17.15	17.15
C9H20O	Butyl 1,1-dimethylpropyl ether	-91.35	1.61	1.79	4.63	6.47	2.58	19.83	19.83
C10H10O	4-Phenyl-3-buten-2-one	-11.49	4.30	5.59	5.96	6.42	9.26	10.64	10.64
C10H14O	2-Adamantone	-55.10	-4.88	-8.54	-18.36	-8.03	-12.36	1.42	1.42
C10H14O	2-Isopropyl-4-methylphenol	-47.42	-2.67	-1.80	-2.26	-1.61	2.13	4.86	4.86
C10H14O	2-Isopropyl-5-methylphenol	-44.12	-6.59	-5.58	-6.62	-3.29	-1.89	-0.67	-0.67
C10H14O	2-Isopropyl-6-methylphenol	-45.42	-4.22	-2.61	-3.74	-2.15	1.07	4.85	4.85
C10H14O	2-Methyl-5-isopropylphenol	-46.42	-4.17	-2.29	-4.96	-2.65	-0.40	0.92	0.92
C10H14O	3-Isopropyl-2-methylphenol	-43.64	-5.28	-3.60	-5.76	-4.01	0.25	4.99	4.99
C10H14O	3-Methyl-2-isopropylphenol	-41.00	-8.61	-7.95	-6.74	-5.79	-2.06	4.49	4.49
C10H14O	3-Methyl-5-isopropylphenol	-50.22	-1.98	-1.60	-2.11	0.50	3.08	3.24	3.24
C10H14O	4-Isopropyl-2-methylphenol	-49.42	-0.73	1.46	-1.74	0.42	2.65	3.80	3.80
C10H14O	4-Isopropyl-3-methylphenol	-44.00	-4.08	-3.69	-3.74	-3.65	1.21	3.61	3.61
C10H14O	4-Methyl-3-isopropylphenol	-44.24	-3.50	-2.62	-3.31	-3.29	1.52	3.89	3.89
C10H14O	m-tert-Butylphenol	-44.26	-2.56	-1.56	-4.90	-0.63	3.55	12.11	12.11
C10H14O	o-sec-Butylphenol	-45.75	-0.03	1.26	0.91	1.10	1.74	7.56	7.56
C10H14O	o-tert-Butylphenol	-47.59	2.63	3.57	1.68	8.26	9.13	20.81	20.81
C10H14O	p-sec-Butylphenol	-45.58	-0.53	1.43	-1.32	0.43	-0.05	2.21	2.21
C10H14O	p-tert-Butyl phenol	-44.50	-1.33	-0.35	-4.47	-0.34	3.78	11.83	11.83
C10H16O	1-Adamantol	-74.30	-0.95	-6.59	-15.71	-2.24	-11.57	8.39	8.39
C10H16O	2-Adamantol	-71.50	-1.20	-6.36	-15.68	-4.60	-16.58	6.31	6.31
C10H16O	Camphor	-63.90	5.92	4.09	-4.87	6.77	16.04	30.03	30.03
C10H16O	Octahydro-3a-methyl-cis-2H-inden-2-one	-68.59	-2.26	-5.41	-7.74	-4.45	-4.88	7.91	7.91
C10H16O	Octahydro-3a-methyl-trans-2H-inden-2-one	-65.77	-1.23	-4.28	-7.24	-2.53	-2.66	11.61	11.61
C10H18O	Beta-caran-3-ol	-61.90	0.62	-5.77	-0.43	4.61	6.22	15.10	15.10
C10H18O	Cyclodecanone	-72.90	-1.23	-0.48	5.12	0.36	-9.07	9.93	9.93
C10H20O	2,2,5,5-Tetramethyl-3-hexanone	-94.14	2.58	4.49	0.97	7.84	14.11	39.58	39.58
C10H22O	Decanol	-94.46	-2.14	-0.52	-1.40	-5.77	-23.08	-6.38	-6.38
C10H22O	Dipentyl ether	-93.10	3.39	3.91	6.36	2.69	-12.12	3.71	3.71
C11H14O	2,4,5-Trimethyl-acetophenone	-45.20	-2.73	-0.86	-1.66	0.70	10.13	9.80	9.80
C11H14O	2,4,6-Trimethyl-acetophenone	-49.00	0.00	0.63	2.51	5.07	14.84	14.27	14.27
C11H16O	2-tert-Butyl-p-cresol	-49.47	-4.71	-4.38	-5.53	-1.86	4.79	17.88	17.88
C11H16O	3-Methyl-2-phenylbutane-2-ol	-50.50	-0.21	1.96	-0.10	8.33	6.45	24.86	24.86
C11H20O	Cycloundecanone	-76.96	-2.24	-1.31	4.56	-4.49	-11.13	10.63	10.63
C11H22O	2,2,6,6-Tetramethyl-4-heptanone	-100.70	2.63	2.42	1.03	8.17	12.96	40.30	40.30
C11H22O	Dipentyl ketone	-92.59	-1.92	1.39	0.35	-1.66	-9.86	5.90	5.90
C11H24O	Decyl methyl ether	-91.08	-1.55	-1.15	0.44	-5.21	-22.57	-3.39	-3.39
C12H8O	Dibenzofuran	11.30	11.67	10.80	8.84	14.04	24.83	2.97	2.97
C12H10O	m-Hydroxybiphenyl	5.10	-4.71	-3.60	-6.24	-2.20	-1.72	-6.94	-6.94
C12H10O	o-Hydroxybiphenyl	4.00	-2.11	0.06	-3.64	1.47	1.53	-4.79	-4.79
C12H10O	p-Hydroxybiphenyl	0.00	0.52	1.98	-1.19	2.78	3.14	-2.18	-2.18
C12H16O	Isobutyl phenyl ketone	-38.41	-6.54	-4.08	-6.02	-3.25	0.81	6.53	6.53
C12H18O	2,6-Diisopropylphenol	-60.73	1.15	2.78	2.30	4.84	7.30	16.83	16.83
C13H10O	Benzophenone	11.93	3.42	6.68	0.62	5.27	8.30	3.99	3.99
C14H10O	Anthone	5.59	4.25	3.72	-0.49	5.64	9.13	6.62	6.62
C21H30O	1,1'-Diadamantylketone	-87.90	6.83	-0.02	-21.51	4.47	-5.42	42.62	42.62
NO	Nitric oxide, cation	237.00	8.55	11.56	8.82	1.21	-8.86	-6.42	-6.42
NO	Nitric oxide	21.58	0.72	6.14	-7.41	-6.90	-20.74	-22.07	-22.07
CNO	NCO	38.10	-4.62	-1.12	-3.43	-9.14	-4.39	-6.55	-6.55
CNHO	Hydrogen isocyanate	-24.30	0.89	3.29	7.10	8.98	9.12	13.47	13.47
CNH3O	Formamide	-44.50	0.40	3.86	-2.52	3.97	-0.29	5.08	5.08
C2NH5O	Acetaldoxime	-5.39	-6.53	-1.97	-2.56	2.44	-3.02	-12.88	-12.88
C2NH5O	Acetamide	-56.96	0.40	1.85	-1.00	7.57	6.22	9.80	9.80
C3NH3O	Isoxazole	19.60	3.10	3.73	8.47	15.42	23.26	-0.42	-0.42
C3NH3O	Oxalone	-3.71	4.09	2.06	2.06	2.17	16.11	-4.59	-4.59
C3NH5O	Acrylamine	-31.12	0.89	3.02	-2.15	7.86	6.51	8.73	8.73
C3NH5O	Methoxyacetonitrile	-8.50	-1.30	-0.25	1.15	0.30	-8.71	-7.17	-7.17
C3NH7O	Dimethylformamide	-45.80	1.97	4.80	4.37	2.27	8.85	8.77	8.77
C3NH7O	N-Methyl acetamide	-59.27	3.87	4.76	5.00	8.85	12.11	12.36	12.36
C3NH7O	Propanamide	-61.89	1.44	3.76	-0.64	8.46	5.40	10.20	10.20
C3NH9O	Dimethylaminomethanol	-48.60	-3.44	-2.18	-0.86	-5.23	-1.39	-1.55	-1.55
C4NH5O	3-Methyl isoxazole	8.52	4.71	4.55	10.24	17.10	26.38	-1.10	-1.10
C4NH5O	5-Methyl isoxazole	8.14	3.22	4.34	10.56	17.92	27.12	-0.04	-0.04
C4NH7O	2-Pyrrolidinone	-47.17	-2.56	-4.01	-5.28	-1.58	2.67	-4.62	-4.62
C4NH7O	4,5-Dihydro-2-methyl oxazole	-31.18	-0.99	-1.60	2.24	-1.02	8.24	-8.52	-8.52
C4NH7O	Methacrylamide	-37.69	-1.78	0.00	-4.71	4.03	6.32	5.66	5.66
C4NH9O	2-Methyl propanamide	-67.50	1.56	3.99	-1.55	7.27	6.57	13.40	13.40
C4NH9O	Butanamide	-66.70	0.81	3.02	-1.05	7.74	3.25	10.45	10.45
C4NH9O	Isobutylamide	-67.50	1.57	3.99	-1.56	7.29	6.58	12.30	12.30
C4NH11O	N,N-Diethyl-hydroxylamine	-29.10	-6.02	-3.31	-1.76	1.31	3.45	0.87	0.87
C5NH5O	2-Pyridinol	-19.00	1.88	4.17	0.75	0.85	7.15	-6.05	-6.05
C5NH5O	3-Pyridinol	-10.40	-0.43	1.85	-4.10	-3.68	-1.24	-8.29	-8.29
C5NH5O	4-Pyridinol	-7.20	-6.81	-5.00	-9.06	-8.10	-5.58	-12.85	-12.85
C5NH5O	Pyridine 1 oxide	21.00	2.96	3.10	7.71	6.22	18.52	23.39	23.39
C5NH7O	3,5-Dimethyl isoxazole	-4.30	6.22	6.51	13.68	20.95	31.64	0.66	0.66
C5NH9O	1-Methyl-2-pyrrolidinone	-50.39	0.39	-0.91	-0.23	-1.55	10.04	-0.67	-0.67
C5NH9O	2-Ethyl-4,5-dihydro-oxazole	-35.59	-0.90	-1.17	1.80	-0.63	6.39	-8.54	-8.54
C5NH9O	N,N-Dimethylamino-2-propen-3-al	-24.85	3.61	6.10	4.94	-0.77	8.14	10.28	10.28
C5NH11O	1-(Dimethylamino)-2-propanone	-43.04	-4.15	-3.12	-2.59	-6.91	5.18	5.85	5.85
C5NH11O	2,2-Dimethyl-propanamide	-74.83	3.35	5.31	-1.87	11.55	10.93	25.85	25.85
C5NH11O	N,N-Dimethyl propanamide	-59.79	0.65	3.34	4.09	3.93	12.71	14.22	14.22
C6NH7O	2-Hydroxy-6-methylpyridine	-28.75	1.33	2.53	0.99	1.44	10.72	-5.25	-5.25
C6NH7O	2-Methyl-3-pyridinol	-20.20	0.68	2.40	-2.77	-3.29	3.76	-4.97	-4.97
C6NH7O	3-Hydroxy-2-methylpyridine	-20.20	0.20	2.48	-3.34	-1.85	2.87	-6.48	-6.48
C6NH7O	3-Hydroxy-6-methylpyridine	-16.70	-3.27	-1.68	-7.06	-6.67	-1.23	-11.10	-11.10
C6NH7O	4-Hydroxy-2-methylpyridine	-17.10	-7.21	-6.54	-8.79	-7.40	-2.03	-11.83	-11.83
C6NH7O	6-Methyl-2(1H)-pyridinone	-28.75	-2.87	-5.40	-4.80	3.11	10.27	5.65	5.65
C6NH7O	m-Amino phenol	-23.60	-1.83	-2.19	-7.39	3.47	0.15	0.88	0.88
C6NH7O	o-Amino phenol	-24.95	4.53	4.33	-0.44	3.56	3.34	-1.28	-1.28
C6NH7O	p-Amino phenol	-21.60	0.04	0.17	-6.50	-1.74	-1.43	-4.31	-4.31
C6NH9O	Trimethyl isoxazole	-4.80	-1.75	-0.60	5.48	12.12	24.22	-8.49	-8.49
C6NH11O	Caprolactam	-57.27	-1.00	-2.89	-2.24	1.91	-0.95	4.35	4.35
C6NH11O	Cyclohexanone oxime	-17.90	-8.65	-7.06	-8.28	-0.32	-11.36	-17.43	-17.43
C6NH13O	N,N-Diethyl acetamide	-68.64	0.19	0.72	5.78	4.36	15.77	19.70	19.70
C6NH13O	N,N-Dimethylbutyramine	-64.74	0.14	2.73	3.87	3.38	10.69	14.70	14.70
C7NH5O	Benzoxazole	10.79	7.20	5.72	3.91	5.05	20.45	-5.65	-5.65
C7NH5O	Isocyanatobenzene	-3.48	8.47	8.55	12.62	15.21	21.54	17.44	17.44
C7NH7O	Benzamide	-24.12	4.50	6.28	0.22	9.77	8.41	13.80	13.80
C7NH11O	N,N-Dimethylamino-2,4-pentadiene-5-al	-6.95	-0.62	2.54	2.33	-4.00	4.25	6.83	6.83
C7NH13O	2-Methoxy-3,3-dimethylbutanenitrile	-39.40	2.40	3.13	3.12	11.48	4.20	20.52	20.52
C7NH15O	N,N-Diethylaminoacetone	-55.76	-1.38	-0.36	1.62	-3.23	8.69	11.98	11.98
C7NH15O	N,N-Dimethyl-tert-butylcarboxamide	-68.38	1.22	2.51	2.88	3.97	18.87	33.40	33.40
C8NH5O	alpha-oxo Benzeneacetonitrile	28.10	0.92	3.70	-1.57	1.22	1.03	-0.51	-0.51
C8NH9O	1,3-dimethyl-2-nitroso-benzene	33.40	-11.33	-6.96	-17.63	-8.47	-16.83	-15.24	-15.24
C8NH9O	N-methyl-N-phenyl formamide	-18.07	3.16	5.12	3.03	4.51	13.77	11.31	11.31
C8NH17O	Octanone-1-oxime	-35.70	-6.19	-1.17	-1.53	0.90	-13.29	-10.73	-10.73
C8NH17O	Octanone-2-oxime	-43.20	-2.76	0.97	0.83	6.59	-5.45	-4.31	-4.31
C8NH17O	Octanone-3-oxime	-41.30	-5.23	-0.59	-0.80	4.38	-6.50	-7.65	-7.65
C8NH17O	Octanone-4-oxime	-43.30	-0.33	3.47	3.79	10.92	-3.32	-5.59	-5.59
C9NH7O	2(1H)-Quinolinone	-6.09	-1.03	-3.35	-7.11	1.76	9.00	2.62	2.62
C9NH7O	3-Phenyl isoxazole	33.30	14.29	14.13	17.71	26.59	35.15	8.82	8.82
C9NH7O	4-Quinolinol	4.97	-1.06	-0.05	-5.56	-1.89	2.90	-8.11	-8.11
C9NH7O	5-Phenyl isoxazole	38.30	6.90	8.62	12.43	22.34	30.48	3.23	3.23
C9NH7O	8-Quinolinol	1.60	1.13	2.87	-3.20	-0.02	5.25	-6.33	-6.33
C9NH7O	a-Cyanoacetophenone	16.80	0.33	3.63	1.71	5.89	2.51	5.43	5.43
C9NH11O	2,4,6-Trimethylnitrosobenzene	25.67	-14.17	-10.81	-19.67	-10.30	-16.96	-15.01	-15.01
C9NH11O	N,N-Dimethyl benzamide	-20.60	1.23	3.40	2.51	3.58	15.61	11.26	11.26
C9NH13O	N,N-Dimethyamino-2,4,6-heptatriene-7-al	5.17	0.60	3.76	4.79	-1.95	5.44	8.61	8.61
C9NH17O	2,2,6,6-Tetramethyl-4-piperidinone	-65.40	-3.22	-10.03	-9.28	-3.84	10.97	25.71	25.71
C10NH9O	2-Methyl-4-hydroxyquinoline	-5.60	-0.65	-0.84	-4.47	-0.39	7.37	-6.27	-6.27
C10NH9O	2-Methyl-8-quinolinol	-9.42	2.16	3.20	-1.59	1.86	10.08	-4.27	-4.27
C10NH9O	3-Methyl-5-phenyl isoxazole	24.50	11.32	12.13	16.99	26.77	36.34	6.52	6.52
C10NH9O	4-Methyl-2-hydroxyquinoline	-14.60	5.19	5.81	2.68	4.90	15.90	-0.21	-0.21
C10NH9O	5-Methyl-3-phenyl isoxazole	23.60	12.72	12.97	18.02	27.31	37.27	7.48	7.48
C10NH9O	beta-Cyanopropiophenone	7.20	1.10	4.36	3.56	8.23	2.56	9.36	9.36
C10NH11O	2,4,6-Trimethylbenzonitrile, N-oxide	32.70	-12.13	-14.18	-5.45	-3.12	9.88	15.84	15.84
C10NH13O	2-(Dimethylamino)-acetophenone	-11.10	0.76	3.28	0.01	-3.27	9.12	6.64	6.64
C10NH13O	N,N,4-Trimethyl benzamide	-26.90	-2.39	-0.61	-0.71	0.48	14.20	9.77	9.77
C11NH13O	(E)-3-(Methylamino)-1-phenyl-but-2-enone	-12.80	1.92	1.64	2.03	8.44	13.15	15.69	15.69
C11NH15O	1-Propanone, 2-(dimethylamino)-1-phenyl-	-16.70	-1.55	0.70	-2.55	-2.26	9.98	11.83	11.83
C11NH15O	2-Propanamine, 2-methyl-N-(phenylmethylene)-, N	7.40	1.66	1.26	6.80	13.77	25.47	42.95	42.95
C11NH17O	1-Adamantanecarboxamide	-76.20	4.65	0.59	-12.32	6.91	-2.04	23.90	23.90
C11NH23O	N,N-Dimethylnonamide	-89.40	-0.50	2.34	3.67	0.92	1.11	16.27	16.27
C12NH9O	Phenoxazine	22.50	-1.26	-1.67	-8.87	-2.64	10.26	-5.87	-5.87
C12NH17O	2-(Diethylamino)-1-phenylethanone	-23.00	0.94	3.86	3.04	-0.94	12.10	10.99	10.99
C13NH9O	9,10-Dihydro-9-oxoacridine	8.30	4.62	2.15	-5.74	6.17	13.89	9.35	9.35
C13NH11O	Benzenamine, N-(phenylmethylene)-, N-oxide	62.90	-1.78	0.51	3.73	6.57	21.12	23.09	23.09
C13NH19O	1-Propanone, 2-(diethylamino)-1-phenyl-	-29.70	1.19	4.15	2.09	1.29	14.20	17.92	17.92
C13NH21O	N,N-Dimethyl-1-adamantylcarboxamide	-68.40	-1.13	-5.11	-11.47	-1.04	1.07	25.92	25.92
C14NH21O	4-Isopropylbenzylidene t-butylamine N-oxide	-12.20	1.71	1.78	7.68	14.62	27.66	52.42	52.42
N2O	Nitrous oxide	19.60	8.35	8.29	4.89	5.76	8.82	11.40	11.40
CN2H4O	Urea	-58.70	7.59	9.49	1.34	11.66	13.70	13.79	13.79
C2N2H6O	N-Methyl urea	-56.33	4.91	7.55	2.73	8.76	15.02	12.40	12.40
C4N2H6O	Dimethyl furazan	25.60	3.09	8.59	20.03	29.57	43.12	-4.66	-4.66
C4N2H10O	Isopropylurea	-69.26	3.21	4.06	0.97	9.02	17.16	17.85	17.85
C5N2H8O	5-Amino-3,4-dimethylisoxazole	1.24	2.80	3.18	2.47	13.28	24.42	-5.97	-5.97
C5N2H12O	(1-Methylpropyl) urea	-73.38	2.78	4.15	0.48	8.65	14.99	18.00	18.00
C5N2H12O	N,N-diethylurea	-65.08	0.76	1.99	1.72	5.11	17.32	19.56	19.56
C5N2H12O	Tetramethylurea	-49.13	-0.13	4.34	4.70	0.92	25.29	18.38	18.38
C4N3H5O	4-Amino-2(1H)-pyrimidinone	-14.20	3.75	7.79	-3.06	0.17	18.68	-6.97	-6.97
O2	Oxygen (Singlet)	22.00	3.67	19.71	-16.68	-3.63	-21.31	-9.87	-9.87
O2	Oxygen (Triplet)	0.00	-8.50	-16.75	-20.71	-4.19	-27.08	-15.36	-15.36
H2O2	Hydrogen peroxide	-32.50	2.27	8.50	-4.61	-8.30	-2.76	-5.77	-5.77
LiH3O2	LiOH.H2O	-114.90	-7.59	-4.16	-	0.52	-8.62	-24.82	-33.60
LiH4O2	Li(+)(H2O)2	-5.50	1.05	3.73	-	17.16	-18.75	-21.18	-27.79
Li2O2	Lithium peroxide	-58.00	19.12	16.22	-	3.82	16.60	21.55	12.96
Li2H2O2	Lithium hydroxide dimer	-170.00	9.26	7.89	-	25.12	-2.75	-2.78	1.61
BeH2O2	Beryllium di-hydroxide	-161.80	28.47	12.75	-	20.37	3.87	25.87	25.87
CO2	Carbon dioxide	-94.05	9.53	9.24	12.50	8.98	14.19	18.94	18.94
CHO2	Formate, anion	-106.60	-6.26	-8.58	4.94	-4.34	-2.87	4.95	4.95
CH2O2	Formic acid	-90.50	0.96	2.57	-0.76	-3.94	-6.91	-2.11	-2.11
C2H2O2	trans Glyoxal	-50.70	-1.83	4.85	-7.10	-13.65	-8.05	-10.73	-10.73
C2H3O2	Acetate, anion	-122.50	-4.24	-7.70	8.23	2.82	7.05	12.44	12.44
C2H4O2	Acetic acid	-103.30	1.10	2.17	1.92	1.26	0.27	2.14	2.14
C2H4O2	Methyl formate	-83.60	-0.37	-0.83	-0.77	-3.48	-7.50	-1.97	-1.97
C2H6O2	Dimethyl peroxide	-30.10	2.42	7.19	4.07	-4.02	4.28	1.74	1.74
C2H6O2	Ethylene glycol	-93.90	-1.33	-2.16	-3.36	-3.75	-17.60	-11.59	-11.59
C3O2	Carbon suboxide	-22.40	-0.61	-2.49	-0.98	-1.65	7.77	-1.13	-1.13
C3H4O2	2-Oxo-propanal	-64.80	-2.90	2.36	-5.32	-9.21	-2.18	-6.02	-6.02
C3H4O2	2-Propenoic acid	-79.00	3.27	4.69	2.50	3.62	2.24	2.81	2.81
C3H4O2	beta-Propiolactone	-67.61	6.83	1.63	7.14	5.31	13.35	-1.31	-1.31
C3H6O2	1,3-Dioxalane	-72.10	-6.36	-10.90	-10.19	-10.44	-21.79	-20.95	-20.95
C3H6O2	Ethyl formate	-95.20	3.06	2.61	4.17	2.77	-1.87	5.00	5.00
C3H6O2	Methyl acetate	-97.90	1.17	0.57	3.57	3.74	1.43	4.19	4.19
C3H6O2	Propionic acid	-108.40	1.68	3.25	1.99	2.02	-0.70	2.69	2.69
C3H8O2	1,3-Propanediol	-97.61	-0.29	-0.11	-1.08	-2.83	-16.60	-12.63	-12.63
C3H8O2	2-Methoxyethanol	-90.07	1.25	0.27	1.35	-1.16	-13.46	-9.72	-9.72
C3H8O2	Dimethoxymethane	-83.21	-4.25	-8.51	-5.35	-7.03	-20.11	-11.22	-11.22
C3H8O2	Propylene glycol	-102.70	-0.23	-0.41	-1.38	-1.02	-11.44	-4.92	-4.92
C4H6O2	2-Butenoic acid	-88.07	1.37	2.06	2.34	2.50	1.27	2.13	2.13
C4H6O2	2-Methyl-2-propenic acid	-87.79	3.41	5.07	2.66	4.73	4.46	6.38	6.38
C4H6O2	Diacetyl	-78.20	-4.64	-0.78	-4.03	-5.25	3.27	-0.62	-0.62
C4H6O2	gamma Butyrolactone	-87.00	-1.38	-4.32	-2.98	-4.53	-4.47	-7.00	-7.00
C4H6O2	Methyl 2-propenoate	-79.59	9.21	9.12	10.19	12.14	9.48	10.96	10.96
C4H8O2	1,1 Dimethoxy ethene	-67.10	3.21	-0.18	1.73	-1.04	0.10	-3.91	-3.91
C4H8O2	1,3 Dioxan	-80.88	-5.74	-10.54	-7.98	-6.98	-21.08	-13.47	-13.47
C4H8O2	1,4-Dioxane	-75.50	-6.57	-10.14	-7.65	-7.70	-19.56	-13.79	-13.79
C4H8O2	Ethyl acetate	-106.46	2.04	1.92	6.30	7.50	4.18	7.44	7.44
C4H10O2	1,2-Dimethoxyethane	-81.93	-2.85	-5.11	-1.51	-5.28	-17.60	-11.49	-11.49
C4H10O2	1,4 Butandiol	-101.80	-2.05	-2.05	-2.38	-4.42	-19.80	-13.47	-13.47
C4H10O2	Diethyl peroxide	-46.10	2.72	7.88	6.14	0.68	7.28	7.81	7.81
C4H10O2	Dimethyl acetal	-93.10	0.58	-2.96	0.85	-0.96	-9.53	-1.85	-1.85
C5H8O2	Acetylacetone	-91.90	-4.01	-3.08	0.70	0.55	6.28	7.57	7.57
C5H10O2	Ethyl propionate	-111.50	2.63	3.08	6.36	8.29	3.19	7.98	7.98
C5H10O2	Isopropyl acetate	-115.10	1.91	1.25	7.18	10.83	8.77	14.65	14.65
C5H12O2	1,5 Pentandiol	-105.60	-3.17	-3.03	-3.45	-5.91	-22.73	-14.29	-14.29
C6H4O2	p-Benzoquinone	-29.30	0.93	1.65	-3.72	-2.33	4.13	-3.65	-3.65
C6H6O2	1,2-Benzenediol	-65.68	5.18	7.42	0.30	2.36	2.75	-7.07	-7.07
C6H6O2	Hydroquinone	-66.20	1.00	2.49	-1.73	0.13	0.45	-7.83	-7.83
C6H6O2	Resorcinol	-68.04	-0.37	-0.28	-1.78	0.69	1.15	-7.01	-7.01
C6H8O2	1,3-Cyclohexanedione	-80.21	-9.64	-10.17	-8.55	-7.42	-6.42	-3.44	-3.44
C6H8O2	1,4-Cyclohexanedione	-79.49	-9.48	-9.33	-9.23	-8.50	-7.24	-5.14	-5.14
C6H10O2	2,4-Hexanedione	-105.10	4.89	6.93	9.10	9.20	13.37	16.46	16.46
C6H10O2	2-Oxepanone	-94.70	0.49	-0.55	0.21	1.64	-4.18	0.30	0.30
C6H10O2	3-Methyl-2,4-pentandione	-102.50	2.22	4.63	5.61	7.52	13.45	18.48	18.48
C6H10O2	Ethyl-(E)-2-butenoate	-89.80	0.62	0.37	5.09	6.74	3.36	6.00	6.00
C6H12O2	1,1-Dimethoxy-2-butene	-72.40	-4.72	-7.39	-3.21	-4.76	-13.23	-7.12	-7.12
C6H12O2	4-Hydroxy-4-methylpentan-2-one	-116.20	-2.24	-1.59	1.28	6.92	6.65	19.90	19.90
C6H12O2	5,5-Dimethyl-1,3-dioxane	-100.67	1.56	-3.22	-3.33	1.43	-9.37	6.96	6.96
C6H12O2	cis-2,4-Dimethyl-1,3-dioxane	-102.30	-1.52	-5.07	-0.97	4.92	-6.37	1.54	1.54
C6H12O2	Ethyl butanoate	-115.90	1.76	2.11	5.58	7.21	0.67	7.77	7.77
C6H12O2	Hexanoic acid	-122.50	0.38	2.09	0.94	-0.17	-7.20	2.74	2.74
C6H12O2	Methyl 2-methylbutanoate	-117.70	6.40	6.59	7.83	9.45	4.87	13.73	13.73
C6H12O2	Methyl 2,2-dimethyl-propanoate	-118.16	5.68	5.75	4.57	10.69	9.37	21.87	21.87
C6H12O2	Methyl 3-methylbutanoate	-119.00	6.69	5.91	8.18	9.95	5.10	15.00	15.00
C6H12O2	Methyl pentanoate	-112.70	1.27	1.22	3.24	3.42	-3.55	5.15	5.15
C6H12O2	t-Butyl acetate	-123.40	2.07	0.37	6.83	15.22	16.28	26.84	26.84
C6H12O2	trans 4,5-Dimethyl-1,3-dioxane	-98.20	-2.47	-6.82	-4.05	-0.32	-12.64	0.22	0.22
C6H14O2	1,1-Diethoxy ethane	-108.41	-4.28	-7.68	-0.23	2.49	-9.22	2.71	2.71
C6H14O2	1,1-Dimethoxy-butane	-101.70	-0.88	-3.95	-0.40	-2.44	-13.96	-1.81	-1.81
C6H14O2	1,2-Diethoxy ethane	-97.57	-1.14	-2.43	3.17	1.34	-13.14	-6.57	-6.57
C6H14O2	1,6-Hexanediol	-109.80	-4.24	-4.09	-4.36	-7.24	-25.51	-14.90	-14.90
C6H14O2	2,3-Dimethyl-2,3-butanediol	-129.20	0.85	0.80	-0.34	10.44	8.26	30.00	30.00
C7H6O2	3-(2-Furanyl)-2-propenal	-25.30	3.49	3.50	1.88	2.12	12.41	-2.52	-2.52
C7H6O2	Benzoic acid	-70.10	4.03	5.38	1.85	3.84	2.04	4.25	4.25
C7H6O2	Phenyl formate	-51.55	5.61	5.97	2.91	0.22	4.26	1.46	1.46
C7H6O2	Tropolone	-37.20	5.89	6.31	3.89	7.27	8.34	-2.93	-2.93
C7H8O2	3-Methyl-1,2-benzenediol	-71.53	2.41	4.33	-2.48	-0.94	2.52	-5.72	-5.72
C7H8O2	4-Methyl 1,2-Benzenediol	-71.32	1.33	3.16	-3.36	-1.25	0.85	-9.06	-9.06
C7H10O2	Ethyl 2-methylene-3-butenoate	-69.20	6.77	7.70	9.37	14.82	11.27	11.56	11.56
C7H10O2	Ethyl 2-pentynoate	-59.80	12.83	10.87	8.34	9.69	9.31	3.58	3.58
C7H10O2	Ethyl 3-pentynoate	-56.80	4.40	2.69	1.41	3.58	1.09	-1.45	-1.45
C7H10O2	Ethyl 4-pentynoate	-55.70	7.05	4.88	1.71	6.59	2.65	8.63	8.63
C7H12O2	3,5-Heptanedione	-104.90	0.79	3.57	4.31	5.07	7.30	11.41	11.41
C7H12O2	3-Ethyl-2,4-pentanedione	-105.10	-0.48	2.01	3.45	5.20	9.78	17.34	17.34
C7H12O2	5-Methyl-2,4-hexanedione	-108.20	2.46	4.87	6.28	8.01	12.41	17.26	17.26
C7H12O2	Butyl 2-propenoate	-89.70	1.59	2.10	4.45	6.80	0.21	6.33	6.33
C7H12O2	Ethyl (Z)-2-pentenoate	-94.30	0.54	0.46	4.97	6.57	1.65	5.87	5.87
C7H12O2	Ethyl (Z)-3-pentenoate	-92.60	-2.63	-2.59	3.16	4.08	-1.03	3.04	3.04
C7H12O2	Ethyl 4-pentenoate	-92.10	1.14	1.07	6.07	8.96	1.73	9.31	9.31
C7H12O2	Ethyl trans-2-pentenoate	-94.20	0.44	0.36	4.87	6.47	1.55	5.77	5.77
C7H12O2	Heptanolactone	-98.30	3.60	-0.92	3.58	1.07	-4.53	5.93	5.93
C7H12O2	Isopropyl 2-butenoate	-98.20	0.38	-0.31	5.60	9.77	7.81	12.81	12.81
C7H12O2	Propyl (E)-2-butenoate	-94.40	0.10	-0.01	4.63	6.10	1.19	5.86	5.86
C7H14O2	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane	-106.80	-4.94	-8.23	-3.49	4.40	-5.82	3.36	3.36
C7H14O2	1,1-Dimethoxycyclopentane	-95.00	-4.58	-9.28	-6.77	-6.55	-13.94	-2.34	-2.34
C7H14O2	1,1-Dimethylpropyl acetate	-128.80	3.39	2.05	9.71	16.63	16.77	31.43	31.43
C7H14O2	Ethyl 2-methylbutanoate	-123.35	3.71	4.13	6.79	9.82	4.64	14.86	14.86
C7H14O2	Ethyl 3-methylbutanoate	-126.00	5.29	4.78	8.50	11.57	6.22	17.56	17.56
C7H14O2	Ethyl pentanoate	-121.20	2.07	2.51	5.92	7.13	-0.85	8.36	8.36
C7H14O2	Methyl 3,3-dimethylbutanoate	-122.30	3.77	1.69	3.86	8.62	6.15	22.62	22.62
C7H14O2	Methyl hexanoate	-118.00	1.41	1.51	3.54	3.29	-5.11	5.73	5.73
C7H16O2	1,3-Diethoxypropane	-104.30	0.33	-0.97	5.04	2.67	-13.34	-3.95	-3.95
C7H16O2	1,7-Heptanediol	-114.10	-4.94	-4.71	-5.00	-8.32	-28.02	-15.28	-15.28
C8H8O2	m-Methylbenzoic acid	-78.37	2.60	3.90	0.81	2.75	2.69	4.94	4.94
C8H8O2	Methyl benzoate	-66.84	6.12	6.11	5.81	8.83	5.53	8.71	8.71
C8H8O2	o-Methylbenzoic acid	-76.63	1.50	2.26	0.16	4.43	2.88	3.25	3.25
C8H8O2	p-Methylbenzoic acid	-78.97	2.51	3.22	1.00	3.11	3.02	5.32	5.32
C9H10O2	1,3-Dioxolane-2-phenyl	-49.07	-6.61	-9.78	-10.06	-4.74	-13.89	-12.25	-12.25
C9H10O2	2,3-Dimethylbenzoic acid	-82.65	-0.63	-0.07	-2.07	0.28	3.64	5.24	5.24
C9H10O2	2,4-Dimethylbenzoic acid	-84.85	-1.55	-1.69	-1.14	2.52	2.60	8.95	8.95
C9H10O2	2,5-Dimethylbenzoic acid	-83.91	-1.43	-0.57	-1.61	1.81	1.88	8.09	8.09
C9H10O2	2,6-Dimethylbenzoic acid	-81.64	-2.72	-2.52	-3.59	-0.08	2.36	3.39	3.39
C9H10O2	2-Ethylbenzoic acid	-81.43	2.04	3.57	1.33	3.19	3.19	3.93	3.93
C9H10O2	3,4-Dimethylbenzoic acid	-86.62	1.37	2.65	-0.30	2.15	3.67	7.89	7.89
C9H10O2	3,5-Dimethylbenzoic acid	-87.12	1.57	2.62	0.22	2.15	3.85	6.19	6.19
C9H10O2	3-Ethylbenzoic acid	-82.89	2.27	4.22	0.77	2.58	1.42	2.62	2.62
C9H10O2	4-Ethylbenzoic acid	-84.99	3.81	5.33	2.57	4.52	3.30	6.49	6.49
C9H10O2	Methyl 4-methylbenzoate	-74.71	3.70	3.06	4.00	7.12	5.54	8.78	8.78
C10H8O2	1,2-Naphthalenediol	-47.92	1.83	2.95	-3.93	0.31	1.14	-6.88	-6.88
C10H8O2	1,3-Naphthalenediol	-50.48	-1.03	-1.57	-4.05	1.75	2.77	-6.08	-6.08
C10H8O2	1,4-Naphthalenediol	-47.08	-1.06	0.33	-4.88	1.19	1.25	-6.91	-6.91
C10H8O2	2,3-Naphthalenediol	-46.08	1.74	2.82	-4.95	-0.36	1.37	-9.73	-9.73
C10H10O2	1-Phenyl-1,3-butanedione	-58.34	-1.37	0.76	0.52	2.29	7.59	6.98	6.98
C10H12O2	2,3,4-Trimethylbenzoic acid	-90.18	-1.33	-1.01	-1.31	1.90	5.23	9.32	9.32
C10H12O2	2,3,5-Trimethylbenzoic acid	-91.35	-2.08	-0.82	-2.93	-0.32	3.24	6.38	6.38
C10H12O2	2,3,6-Trimethylbenzoic acid	-88.72	-3.93	-3.22	-4.66	-0.73	3.13	6.69	6.69
C10H12O2	2,4,5-Trimethylbenzoic acid	-92.30	-2.60	-1.95	-2.54	1.39	3.06	6.11	6.11
C10H12O2	2,4,6-Trimethylbenzoic acid	-89.44	-5.54	-6.43	-5.77	-1.72	2.43	3.69	3.69
C10H12O2	2-Isopropyl benzoic acid	-85.85	1.13	2.55	0.00	3.13	3.32	8.29	8.29
C10H12O2	2-Methyl-2-phenyl-1,3-dioxolane	-62.60	-2.95	-5.04	-5.38	3.68	-1.17	0.30	0.30
C10H12O2	3,4,5-Trimethylbenzoic acid	-93.16	-0.26	1.46	-1.57	1.10	3.97	10.97	10.97
C10H12O2	3-Isopropyl benzoic acid	-89.75	3.77	5.68	1.65	4.83	4.38	8.97	8.97
C10H12O2	4-Isopropyl benzoic acid	-91.47	5.11	6.76	3.15	6.34	5.98	10.58	10.58
C10H14O2	2-Isopropyl-6-methyl-pyrocatechol	-90.61	-1.40	0.65	-4.90	-0.68	1.50	0.86	0.86
C10H18O2	Cyclohexyl butanoate	-130.40	2.42	0.89	4.00	9.14	-3.13	11.23	11.23
C10H20O2	Ethyl octanoate	-136.20	1.69	2.51	5.93	5.84	-6.42	9.20	9.20
C10H22O2	1,10-Decanediol	-125.00	-9.43	-8.92	-9.12	-13.76	-37.75	-18.58	-18.58
C11H8O2	1-Naphthoic acid	-53.33	5.56	5.49	3.85	7.66	6.07	11.43	11.43
C11H8O2	Isonaphthoic acid	-55.56	6.23	6.87	2.26	6.55	6.12	6.92	6.92
C11H14O2	2,3,4,5-Tetramethylbenzoic acid	-95.29	-4.68	-4.22	-5.90	-3.46	2.64	10.82	10.82
C11H14O2	2,3,4,6-Tetramethylbenzoic acid	-95.15	-5.79	-5.79	-7.07	-3.35	4.36	10.80	10.80
C11H14O2	2,3,5,6-Tetramethylbenzoic acid	-95.63	-3.87	-3.65	-5.28	-3.00	6.52	12.51	12.51
C11H14O2	p-tert-Butyl benzoic acid	-95.24	4.13	5.50	0.59	5.53	8.43	23.56	23.56
C11H20O2	Oxacyclododecan-2-one	-123.60	-3.96	-4.53	4.91	0.95	-14.05	11.73	11.73
C11H22O2	Ethyl nonanoate	-141.10	1.50	2.41	5.84	5.31	-8.38	9.37	9.37
C11H24O2	1,1-Dibutoxypropane	-132.10	-0.52	-2.00	4.07	2.51	-15.87	3.52	3.52
C12H16O2	5,5-Dimethyl-2-phenyl-1,3-dioxane	-74.40	1.22	-1.12	-2.92	6.54	-1.34	12.40	12.40
C12H16O2	Pentamethylbenzoic acid	-101.10	-5.26	-4.86	-7.52	-4.49	4.50	18.24	18.24
C12H22O2	2,2,6,6-Tetramethyl-3,5-heptanedione	-126.30	-6.07	-4.19	-5.79	2.20	10.41	36.34	36.34
C12H24O2	Ethyl decanoate	-146.30	1.59	2.61	6.05	5.07	-10.04	9.85	9.85
C13H8O2	Xanthone	-23.50	2.96	3.16	-0.88	7.32	16.54	1.12	1.12
C13H10O2	Phenyl benzoate	-34.00	5.22	6.95	4.96	12.33	14.16	6.95	6.95
C14H8O2	9,10-Anthroquinone	-18.10	4.90	7.19	-3.01	4.75	11.89	7.39	7.39
C14H8O2	9,10-Phenanthroquinone	-11.10	4.13	7.25	-5.65	-0.80	9.95	0.35	0.35
NO2	Nitrogen dioxide, cation	233.00	-21.16	-26.66	-16.05	-24.65	-11.92	7.60	7.60
NO2	Nitrogen dioxide	7.91	-13.38	-17.46	-19.66	-9.80	-24.53	-14.01	-14.01
NHO2	Nitrous acid, trans	-18.80	-4.81	0.42	-10.13	3.89	-20.65	-21.89	-21.89
CNH3O2	Methyl nitrite	-15.80	-3.39	-0.71	-6.07	6.64	-16.07	-20.91	-20.91
CNH3O2	Nitromethane	-17.90	0.71	1.59	5.48	1.91	7.91	21.17	21.17
C2NH5O2	Ethyl nitrite	-25.90	-1.25	1.32	-3.32	10.87	-12.90	-16.12	-16.12
C2NH5O2	Glycine	-93.70	0.46	0.48	-2.40	-2.32	-7.90	-2.03	-2.03
C2NH5O2	Methyl carbamate	-101.60	9.33	9.39	6.33	14.00	10.31	14.26	14.26
C2NH5O2	Nitroethane	-23.50	0.86	2.09	4.50	2.59	6.62	21.35	21.35
C3NH7O2	Alanine	-99.12	0.07	-0.24	-4.40	-2.02	-5.92	0.41	0.41
C3NH7O2	beta-Alanine	-101.00	3.36	3.58	1.80	1.76	-3.94	1.92	1.92
C3NH7O2	Isopropylnitrite	-31.90	-3.28	-0.88	-4.20	12.33	-10.58	-12.86	-12.86
C3NH7O2	N-Methylglycine	-87.77	-3.46	-2.95	-4.67	-8.68	-8.73	-6.29	-6.29
C3NH7O2	Propyl nitrite	-28.40	-3.19	-0.27	-4.41	9.56	-16.24	-18.60	-18.60
C3NH7O2	Urethane	-106.70	6.60	7.05	5.60	14.24	9.63	14.09	14.09
C4NH5O2	Methyl cyanoacetate	-58.15	-0.72	-0.08	2.57	5.03	-2.87	1.03	1.03
C4NH5O2	Succinimide	-89.75	-1.34	-2.05	-3.43	1.84	12.28	2.00	2.00
C4NH9O2	2-Nitrobutane	-39.10	4.77	5.16	7.03	7.12	10.81	28.90	28.90
C4NH9O2	2-Nitroisobutane	-42.20	6.52	6.15	5.80	9.84	18.06	38.50	38.50
C4NH9O2	4-Aminobutanoic acid	-105.00	2.65	2.87	1.18	0.58	-6.70	1.58	1.58
C4NH9O2	Isobutyl nitrite	-36.10	-1.53	0.84	-3.90	11.15	-13.51	-11.54	-11.54
C4NH9O2	n-Butyl nitrite	-34.80	-2.30	0.43	-4.44	9.07	-17.68	-16.83	-16.83
C4NH9O2	Sec-butyl nitrite	-36.50	-3.38	-0.68	-3.97	12.18	-12.24	-11.75	-11.75
C4NH9O2	t-Butyl nitrite	-41.00	-2.03	-0.79	-5.24	15.77	-4.91	-1.57	-1.57
C4NH11O2	Diethanolamine	-94.91	1.33	-0.68	-0.21	-5.03	-16.21	-8.47	-8.47
C5NH5O2	N-Methylmaleimide	-61.19	10.40	9.43	6.75	8.94	32.25	10.03	10.03
C5NH7O2	Glutarimide	-94.07	-5.63	-6.84	-7.29	-0.47	3.94	1.98	1.98
C5NH7O2	N-Methylsuccinimide	-93.10	1.67	1.33	2.05	4.91	20.76	7.00	7.00
C5NH9O2	Proline	-87.52	-4.65	-8.24	-10.16	-12.25	-10.53	-13.49	-13.49
C5NH11O2	5-Aminovaleric acid	-109.98	2.03	2.39	0.84	-0.09	-8.81	1.60	1.60
C5NH11O2	N,N-Dimethylglycine methyl ester	-88.53	1.28	-0.02	2.42	-1.85	3.76	6.64	6.64
C5NH11O2	tert-Pentyl nitrite	-45.80	-1.20	0.60	-3.82	17.14	-5.32	1.62	1.62
C5NH11O2	Valine	-108.20	-0.10	-0.62	-5.50	-0.59	-6.17	7.11	7.11
C5NH13O2	1,1-Dimethoxy-trimethylamine	-85.00	-3.05	-4.51	-0.90	-5.16	-1.35	0.51	0.51
C6NH5O2	Niacin	-52.94	-3.65	-1.32	-7.64	-6.05	-4.80	-5.89	-5.89
C6NH5O2	Nitrobenzene	15.40	2.78	3.11	2.84	-0.97	9.78	22.09	22.09
C6NH9O2	Ethyl 2-cyanopropionate	-74.60	1.40	2.52	5.62	11.38	3.30	9.93	9.93
C6NH13O2	Ethyl N,N-dimethylglycinate	-97.30	1.82	0.58	4.52	1.67	6.60	10.88	10.88
C6NH13O2	Hexanoic acid, 6-amino-	-115.30	0.40	0.43	-0.24	-1.52	-12.11	2.40	2.40
C6NH13O2	Isoleucine	-110.00	-2.28	-2.70	-5.72	-3.29	-9.41	6.76	6.76
C6NH13O2	Leucine	-113.10	-0.76	-1.14	-5.04	-2.86	-8.85	6.36	6.36
C6NH13O2	Methyl N,N-dimethylalaninate	-94.30	0.09	-1.44	0.69	-0.90	5.78	12.63	12.63
C6NH15O2	N,N-Dimethylacetamide dimethyl acetal	-92.50	-3.79	-5.59	-2.79	-1.67	7.25	14.05	14.05
C7NH7O2	m-Aminobenzoic acid	-69.15	2.27	3.33	-5.31	5.11	0.77	8.38	8.38
C7NH7O2	o-Aminobenzoic acid	-70.80	-0.34	0.20	-5.00	6.48	0.31	4.80	4.80
C7NH7O2	p-Aminobenzoic acid	-70.24	-0.23	0.02	-7.21	4.45	-0.63	7.02	7.02
C7NH7O2	p-Nitrotoluene	7.38	0.17	-0.19	0.99	-2.80	9.75	22.33	22.33
C7NH7O2	Phenylnitromethane	7.34	7.07	6.60	5.59	9.10	12.23	21.62	21.62
C7NH15O2	Methyl N,N-,a,a-tetramethylglycinate	-108.10	10.25	8.87	8.63	11.88	20.85	35.04	35.04
C8NH9O2	2,6-Dimethylnitrobenzene	2.10	-1.62	-3.07	2.87	2.51	11.26	33.62	33.62
C8NH9O2	2-Amino-2-phenylacetic acid	-67.00	2.15	1.60	-2.72	0.12	-2.60	3.17	3.17
C8NH9O2	2-Nitro-m-xylene	2.10	-2.30	-3.46	-0.73	-1.94	10.90	22.59	22.59
C8NH9O2	N-Phenylglycine	-64.20	-1.36	-1.84	-4.12	-4.57	-3.11	1.54	1.54
C8NH17O2	8-Aminocaprylic acid	-125.00	1.78	2.36	0.90	-1.34	-14.41	2.50	2.50
C9NH7O2	2-Methyl-1H-isoindole-1,3(2H)-dione	-55.90	12.33	10.97	6.69	10.30	34.72	9.92	9.92
C9NH11O2	Nitromesitylene	-6.41	-4.44	-6.53	-1.94	-3.04	11.50	23.63	23.63
C9NH11O2	Phenylalanine	-69.30	-2.75	-3.11	-6.40	-3.61	-8.11	0.41	0.41
C9NH16O2	2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy	-51.50	-15.21	-21.51	-21.89	-5.04	6.42	23.62	23.62
C9NH17O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone	-71.20	-10.34	-13.99	-11.90	0.85	13.55	30.47	30.47
C9NH18O2	4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy	-69.60	-8.71	-15.45	-15.54	1.28	4.83	27.41	27.41
C9NH19O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol	-82.50	-9.67	-13.81	-11.96	1.23	5.91	28.20	28.20
C10NH7O2	1-Nitroso-2-naphthalenol	8.60	0.86	4.51	-6.74	3.05	-4.79	-9.05	-9.05
C10NH7O2	1-Nitroso-4-naphthalenol	17.80	-5.19	-0.35	-15.45	-4.22	-12.19	-18.81	-18.81
C10NH7O2	2-Nitroso-1-naphthalenol	8.90	-0.25	4.06	-7.15	2.62	-5.59	-9.97	-9.97
C10NH13O2	N,N-Dimethyl 4-methoxybenzamide	-53.70	-6.25	-5.22	-3.00	-1.56	10.37	4.69	4.69
C10NH15O2	1-Nitroadamantane	-45.70	9.03	3.28	-5.73	7.78	6.80	41.07	41.07
C10NH15O2	2-Nitroadamantane	-43.00	7.84	2.30	-4.72	6.93	2.48	39.17	39.17
C13NH11O2	Phenol, 2-[(phenylimino)methyl]-, N-oxide	12.90	-1.67	2.49	5.31	8.82	23.89	25.23	25.23
C14NH13O2	Benzenamine, N-[(4-methoxyphenyl)methylene]-, N	26.20	-4.45	-4.77	1.43	4.16	15.97	19.59	19.59
C15NH17O2	N-(3-Phenoxy-2-hydroxypropyl)aniline	-44.10	5.51	4.99	7.30	11.44	6.66	16.47	16.47
C2N2H4O2	Oxalamide	-92.52	5.34	10.07	-2.60	14.08	10.49	19.22	19.22
C2N2H6O2	N-Nitrodimethylamine	-3.20	-2.63	-4.58	6.74	4.40	24.82	25.47	25.47
C3N2H6O2	Acetyl-urea	-105.60	4.62	6.76	3.76	15.59	24.65	23.64	23.64
C3N2H6O2	Propanediamide	-99.52	0.06	2.48	-3.92	12.75	8.28	17.96	17.96
C4N2H4O2	Pyrazine-1,4-dioxide	36.30	-3.56	-3.29	3.67	3.04	25.46	35.40	35.40
C4N2H4O2	Uracil	-72.43	-1.75	-3.16	-7.51	4.70	18.47	7.62	7.62
C5N2H6O2	Thymine	-78.56	-3.95	-4.37	-10.46	2.12	17.32	5.88	5.88
C6N2H6O2	m-Nitroaniline	14.90	1.71	1.54	-3.38	-2.48	8.99	21.50	21.50
C6N2H6O2	p-Nitroaniline	13.20	-0.25	-1.13	-4.93	0.07	8.32	25.96	25.96
C6N2H14O2	Lysine	-102.50	-4.70	-6.27	-9.12	-7.88	-19.57	-1.94	-1.94
C8N2H8O2	Isophthalamide	-70.30	6.19	9.30	-3.61	14.61	15.96	16.99	16.99
C8N2H8O2	Teraphthalamide	-69.70	6.19	9.20	-3.70	14.16	15.88	16.55	16.55
C8N2H10O2	N,N-Dimethyl-m-nitroaniline	17.40	0.50	0.78	1.48	-6.56	16.68	26.08	26.08
C8N2H10O2	N,N-Dimethyl-p-nitroaniline	16.10	-1.17	-1.98	0.53	-3.51	15.59	31.05	31.05
C11N2H12O2	Tryptophan	-51.60	-0.59	-3.60	-9.53	-1.76	8.28	3.35	3.35
C2N3H5O2	Imidodicarbonic diamide	-104.40	5.34	9.22	0.89	18.01	25.87	27.26	27.26
C6N3H9O2	Histidine	-63.50	3.98	1.73	-7.90	0.15	14.73	3.04	3.04
C6N4H14O2	Argenine	-84.30	-5.30	2.97	-3.77	-0.45	0.37	7.58	7.58
O3	Ozone	34.10	0.43	9.38	8.14	16.97	3.59	14.38	14.38
LiH5O3	LiOH.2H2O	-186.00	-16.38	-10.87	-	6.76	-31.06	-28.59	-39.99
LiH6O3	Li(+)(H2O)3	-68.20	-7.68	-2.82	-	8.07	-35.12	-45.63	-55.47
Be3O3	Be3O3	-251.90	5.04	8.57	-	-5.13	-8.06	70.54	70.54
C3H6O3	1,3,5-Trioxane	-111.32	-7.17	-12.97	-10.52	-8.09	-29.86	-19.00	-19.00
C3H6O3	Methyl hydroxyacetate	-133.10	1.10	1.71	2.06	0.88	-7.84	-1.83	-1.83
C3H8O3	Glycerol	-138.10	-5.29	-5.23	-6.41	-5.24	-23.69	-12.66	-12.66
C4H2O3	Maleic anhydride	-95.20	12.77	10.84	6.71	5.05	18.77	6.64	6.64
C4H6O3	Acetic anhydride	-137.10	-3.12	-1.51	-0.23	2.05	5.38	4.39	4.39
C4H10O3	Trimethoxymethane	-127.10	-2.57	-9.12	-7.38	-4.70	-23.90	-8.87	-8.87
C6H14O3	2,5,8-Trioxanonane	-124.60	0.01	-3.61	2.94	-1.27	-21.11	-10.87	-10.87
C7H6O3	m-Salicylic acid	-112.10	1.93	3.74	-1.30	1.17	0.46	-0.91	-0.91
C7H6O3	o-Salicylic acid	-118.50	3.62	5.09	2.67	5.54	5.62	4.33	4.33
C7H6O3	p-Salicylic acid	-117.70	5.27	6.25	2.56	5.65	4.67	3.11	3.11
C7H14O3	2,3-Butanediol, 2,3-dimethyl-, monoformate	-161.70	5.95	4.80	4.95	12.29	13.94	39.87	39.87
C10H14O3	Trimethoxymethyl benzene	-103.60	1.17	-1.36	-6.07	6.57	-6.04	5.37	5.37
C10H22O3	1-tert-Butoxy-3-propoxy-2-propanol	-169.20	-1.59	-3.72	3.46	8.34	-6.48	17.44	17.44
C11H24O3	1-Butoxy-3-tert-butyl-2-propanol	-172.80	-1.81	-3.90	2.94	7.68	-9.30	15.53	15.53
C14H10O3	Benzoic acid, anhydride	-76.30	8.47	12.13	5.83	13.61	15.48	10.00	10.00
NO3	Nitrate radical	17.00	10.50	10.36	27.73	6.47	21.54	35.07	35.07
NO3	Nitrate anion	-74.70	-6.83	-15.55	-6.30	-18.65	-14.21	7.62	7.62
NHO3	Nitric acid	-32.10	-2.18	-4.97	-0.54	-5.96	-5.43	14.50	14.50
CNH3O3	Methyl nitrate	-29.11	-2.33	-7.74	0.68	-3.37	-2.29	16.61	16.61
C2NH3O3	Oxamic acid	-132.00	7.01	11.38	-0.86	6.21	5.08	7.82	7.82
C2NH5O3	Ethyl nitrate	-36.83	-1.97	-7.03	2.88	0.37	-0.53	18.85	18.85
C3NH7O3	Serine	-133.50	-2.72	-3.84	-8.28	-7.17	-16.96	-7.83	-7.83
C4NH3O3	2-Nitrofuran	-6.90	3.51	2.57	1.90	-3.58	21.53	14.69	14.69
C4NH9O3	Threonine	-140.50	-1.87	-2.24	-6.90	-3.14	-12.36	-1.50	-1.50
C6NH5O3	m-Nitrophenol	-25.22	0.00	0.97	-1.17	-4.45	7.67	13.75	13.75
C6NH5O3	o-Nitrophenol	-30.78	-0.20	-0.37	1.93	-2.58	10.47	22.92	22.92
C6NH5O3	p-Nitrophenol	-27.41	-0.69	-0.77	-1.11	-4.40	7.72	16.13	16.13
C9NH11O3	Tyrosine	-111.60	-5.18	-5.36	-10.01	-6.43	-10.04	-5.44	-5.44
N2O3	Dinitrogen trioxide	19.80	-0.15	9.50	-5.51	3.86	1.98	-6.18	-6.18
C4N2H4O3	Barbituric acid	-121.80	-9.45	-10.40	-13.14	-2.30	13.86	2.96	2.96
C4N2H8O3	Asparagine	-137.80	-3.85	-3.31	-10.00	1.02	-5.45	7.32	7.32
C4N2H8O3	GLY-GLY	-136.40	1.57	2.14	-1.04	2.58	-0.76	7.29	7.29
C5N2H10O3	Glutamine	-142.40	-3.02	-2.78	-9.30	0.88	-6.29	8.62	8.62
C6N2H12O3	ALA-ALA	-152.40	3.97	4.00	-0.22	8.37	9.12	18.12	18.12
C9N2H6O3	8-Hydroxy-5-nitroquinoline	-0.41	-0.32	-0.52	-3.72	-4.24	13.24	12.03	12.03
C10N2H16O3	PRO-PRO	-131.40	-4.76	-9.47	-11.97	-11.00	1.31	-4.69	-4.69
C10N2H20O3	VAL-VAL	-160.60	-9.38	-8.53	-13.12	-0.71	-3.51	21.28	21.28
C12N2H24O3	ILE-ILE	-176.50	-2.41	-1.64	-5.13	4.55	0.89	31.72	31.72
C12N2H24O3	LEU-LEU	-177.10	-3.72	-3.00	-6.49	1.31	-0.96	26.78	26.78
C3N3H3O3	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione	-134.81	3.30	3.88	-4.07	10.24	37.76	15.77	15.77
C6N3H9O3	1,3,5-Trimethyl-s-triazine-2,4,6-trione	-141.10	8.42	12.01	10.99	20.07	63.50	39.47	39.47
C6N3H9O3	2,4,6-Trimethoxy-s-triazine	-70.10	-3.17	1.11	0.90	-11.19	27.27	-29.91	-29.91
LiH8O4	Li(+)(H2O)4	-142.20	-1.95	4.80	-	13.95	-34.92	-52.46	-65.41
LiH8O4	Li(I)(H2O)4(+) (BADTUV10)	-142.50	-1.67	5.07	-	14.24	-34.56	-52.22	-65.17
C2H2O4	Oxalic acid	-175.00	15.45	18.75	7.53	0.41	5.23	4.40	4.40
C2H6O4	Dioxybismethanol	-124.50	4.53	5.73	-0.72	-3.71	-14.81	-4.69	-4.69
C4H4O4	1,4-Dioxan-2,5-dione	-146.30	-0.99	-3.29	-5.30	-10.19	-6.07	-8.13	-8.13
C4H6O4	Dimethyl oxalate	-169.52	11.19	12.22	9.30	7.50	7.19	5.42	5.42
C4H8O4	1,3,5,7-Tetroxane	-148.24	-7.20	-19.43	-12.60	-14.74	-40.42	-20.24	-20.24
C5H8O4	Dimethyl malonate	-176.35	1.61	-0.46	4.26	5.18	-0.21	5.93	5.93
C5H8O4	Ethylmalonic acid	-203.10	7.68	10.48	5.34	8.44	4.12	12.90	12.90
C5H8O4	Methylene diacetate	-186.58	-0.24	-2.29	2.80	5.90	-0.49	8.63	8.63
C5H12O4	Tetramethoxymethane	-173.80	3.13	-5.30	-13.54	-4.41	-25.35	-7.46	-7.46
C6H10O4	1,1-Diacetoxyethane	-194.20	-2.00	-2.47	3.39	7.79	5.63	13.75	13.75
C6H10O4	Dimethyl methylmalonate	-183.69	3.54	3.50	4.82	9.31	3.88	11.55	11.55
C7H12O4	2,2-Diacetoxypropane	-199.30	-1.67	-5.09	3.72	10.52	14.93	28.26	28.26
C7H12O4	Diethyl malonate	-190.10	-0.36	-1.44	6.23	9.16	1.74	8.97	8.97
C7H12O4	Dimethyl dimethylmalonate	-191.86	6.94	7.53	6.83	15.26	11.45	25.22	25.22
C7H16O4	3,5,7,9-Tetraoxyundecane	-177.10	-1.65	-12.20	0.14	-6.38	-29.58	-10.06	-10.06
C8H16O4	12-Crown-4	-150.80	-12.06	-20.88	-2.24	-6.61	-34.37	-15.31	-15.31
C10H6O4	5,8-Dihydroxy-1,4-naphthalenedione	-119.30	-1.03	2.43	-2.57	1.92	13.30	7.89	7.89
C10H10O4	Dimethyl isophthalate	-150.40	6.48	5.67	6.04	11.62	6.68	13.83	13.83
C10H10O4	Dimethyl phthalate	-144.90	4.29	5.02	2.73	8.98	7.31	6.58	6.58
C10H22O4	1-(tert-Butyldioxy)-3-propoxy-2-propanol	-157.00	1.20	5.41	8.47	11.01	6.38	27.42	27.42
BeC10H14O4	Be(II)O4 (ACACBE02)	-275.20	-22.38	-1.42	-	-60.68	-53.51	15.17	15.17
C11H12O4	Benzal diacetate	-167.30	6.59	6.91	10.32	16.75	15.27	21.36	21.36
C11H24O4	1-Butoxy-1-tert-butyldioxy-2-propanol	-161.30	-4.16	0.57	-0.98	7.15	1.42	22.29	22.29
C12H14O4	1,1-Ethanediol, 2-phenyl-, diacetate	-167.30	-1.99	-2.10	3.77	9.37	5.82	16.39	16.39
C12H14O4	Benzyl diacetate	-161.77	-7.60	-7.65	-2.04	3.79	-0.29	10.69	10.69
BeC12H8O4	Be(II)O4(2-) (YAMBOD)	-211.10	-26.42	-1.75	-	-71.88	-61.68	-1.64	-1.64
C14H6O4	1,4,9,10-Anthracenetetrone	-49.95	-4.28	-0.07	-19.95	-11.19	8.27	-12.22	-12.22
C14H8O4	1,4-Dihydroxy-9,10-anthracenedione	-112.60	-0.08	4.13	-3.59	4.59	17.01	13.89	13.89
C14H10O4	Diphenyl oxalate	-104.50	11.86	17.34	8.82	15.19	25.53	7.29	7.29
C14H12O4	Dimethyl naphthalene-2,6-dicarboxylate	-132.70	5.82	4.31	3.43	11.12	7.56	8.52	8.52
Li2C16H26O4	Li(I)2(Cp)2O4 (DANPOX)	-173.80	-10.23	4.06	-	65.35	75.68	-430.50	36.96
C18H30O4	p-Diacetylbenzene diethyl ketal	-189.70	-3.01	-5.08	5.13	21.98	10.52	38.54	38.54
C4NH7O4	Aspartic acid	-185.90	-0.38	-0.38	-4.61	-1.43	-8.97	3.40	3.40
C5NH9O4	Glutamic acid	-189.70	-2.51	-2.90	-6.09	-3.14	-12.00	2.62	2.62
C6NH5O4	4-Nitrocatechol	-69.31	-0.02	1.62	-2.91	-5.28	6.42	11.53	11.53
C7NH5O4	p-Nitrobenzoic acid	-68.70	0.09	1.83	-1.74	-4.24	6.55	21.58	21.58
N2O4	Dinitrogen tetroxide	2.17	4.93	7.30	2.11	6.08	22.82	27.69	27.69
CN2H2O4	Dinitromethane	-13.30	5.08	5.96	8.82	1.26	16.10	41.12	41.12
C6N2H4O4	m-Dinitrobenzene	11.30	5.95	5.99	6.17	-2.23	21.67	47.24	47.24
C6N2H4O4	o-Dinitrobenzene	20.20	-2.95	-2.91	-2.73	-11.13	12.77	38.34	38.34
C6N2H4O4	p-Dinitrobenzene	13.30	4.01	4.83	4.53	-3.32	19.83	45.34	45.34
C7N2H6O4	2,4-Dinitrotoluene	7.93	0.84	-1.29	0.59	-4.49	18.10	40.83	40.83
C7N2H6O4	Dinitrophenylmethane	8.30	11.61	12.74	10.06	8.76	24.35	47.87	47.87
C22N2H20O4	N,N'-Bis(m-methoxyphenyl) terephthalamide	-81.30	-5.67	-9.30	-6.02	12.28	24.54	19.42	19.42
C22N2H20O4	N,N'-Bis(o-methoxyphenyl) terephthalamide	-74.20	-8.72	-9.17	-13.00	7.28	16.22	6.17	6.17
C22N2H20O4	N,N'-Bis(p-methoxyphenyl) terephthalamide	-76.60	-6.23	-8.25	-11.66	5.78	19.28	9.08	9.08
CN3H3O4	Methyldinitramine	10.30	1.17	-3.54	14.00	4.81	49.36	42.71	42.71
LiCH5O5	LiHCO3.2H2O	-306.80	-1.04	1.17	-	19.15	-28.93	-11.78	-20.29
C3H4O5	Tartronic acid	-227.50	7.42	11.88	1.06	2.55	-3.44	0.97	0.97
C5H10O5	1,3,5,7,9-pentaoxecane	-186.38	-12.75	-29.73	-17.74	-17.61	-54.62	-22.68	-22.68
C8H18O5	3,5,7,9,11-Pentaoxa-tridecane	-216.52	-8.24	-22.52	-8.80	-11.53	-44.95	-14.16	-14.16
C10H20O5	15-Crown-5	-191.10	-17.11	-25.94	-1.12	-8.97	-43.84	-17.57	-17.57
LiNH4O5	LiNO3.2H2O	-206.30	3.73	1.17	-	16.37	-33.48	-4.84	-23.51
N2O5	Dinitrogen pentoxide	2.70	-7.46	-15.06	-2.20	-21.83	2.94	31.36	31.36
C6N2H12O5	SER-SER	-211.60	-15.17	-15.35	-20.58	-11.12	-25.92	-9.37	-9.37
C8N2H16O5	THR-THR	-230.20	-11.90	-12.42	-14.85	-3.12	-12.31	12.61	12.61
LiH11O6	Li(+)(H2O)5.OH	-375.70	-38.43	-16.97	-	17.45	-61.26	-27.79	-42.60
LiH12O6	Li(+)(H2O)6	-252.90	-28.52	-12.62	-	4.23	-87.26	-60.24	-78.68
C7H10O6	Trimethyl methanetricarboxylate	-252.08	2.13	0.83	2.90	7.45	2.54	9.44	9.44
C10H16O6	Triethyl methanetricarboxylate	-280.37	6.56	6.64	13.45	21.22	13.09	21.74	21.74
C11H18O6	Triethyl 1,1,1-ethanetricarboxylate	-286.19	5.82	9.15	11.10	25.69	18.67	33.18	33.18
LiC12H30O6	Li(I)O6(+) (COLGEP)	-213.00	9.52	6.13	-	64.99	-7.37	1.11	39.34
LiC12H30O6	Li(I)O6(+) (LOLNOP01)	-213.10	9.63	6.23	-	65.09	-7.27	20.09	39.43
LiC6NH10O6	Li(I)O4 (FECWIT)	-252.80	-1.24	1.62	-	19.29	-18.08	-11.54	-22.02
CN3HO6	Trinitromethane	-3.20	11.02	12.52	9.60	-1.61	28.06	61.78	61.78
C2N3H3O6	1,1,1-Trinitroethane	-12.40	11.59	14.24	6.44	2.29	33.34	68.69	68.69
C7N3H5O6	2,4,6-Trinitrotoluene	12.90	-2.13	-3.87	-0.29	-9.75	28.11	63.29	63.29
C9NH9O7	2-(Diacetoxymethyl)-5-nitrofuran	-184.40	0.78	2.32	3.41	2.35	29.16	23.00	23.00
C8N2H11O7	ASP-ASP	-269.00	-11.10	-7.96	-13.12	-9.36	-8.63	6.98	6.98
C7N3H5O7	2,4,6-Trinitroanisole	-5.80	-10.06	-12.47	-6.72	-17.61	18.16	45.52	45.52
C8N3H7O7	2,4,6-Trinitrophenetole	-20.10	-4.62	-6.87	0.91	-10.10	27.82	56.72	56.72
BeC6H4O8	Be(II)O4(2-) (MALBEK)	-491.00	-24.13	-12.00	-	-78.06	-81.28	19.99	19.99
C18H22O8	Tetraethylpyromellitate	-353.00	16.67	19.28	21.95	37.67	35.44	38.83	38.83
C22H30O8	Tetrapropyl 1,2,4,5-benzene tetracarboxylate	-370.00	12.02	19.77	21.64	36.21	26.22	33.60	33.60
BeC10N2H12O8	Beryllium (EDTA)	-444.50	-11.58	-16.75	-	-64.14	-64.26	55.14	55.14
CN4O8	Tetranitromethane	18.50	9.81	15.15	-0.44	-12.23	34.40	76.32	76.32
C3N3H5O9	Glycerol trinitrate	-64.70	-17.71	-34.69	-5.31	-13.39	-9.26	57.93	57.93
C5N4H8O12	Pentaerythritol tetranitrate	-92.50	-17.07	-39.07	0.43	-3.52	-3.15	93.81	93.81
C2N6O12	Hexanitroethane	42.80	4.45	15.20	-12.62	-14.84	42.99	121.87	121.87
C4N7H5O12	Bis(2,2,2-trinitroethyl)-amine	11.30	12.81	18.38	1.33	-6.07	49.03	130.98	130.98
F	Fluorine, cation	419.60	-183.53	-212.86	-16.10	-22.69	-62.18	-41.61	-41.61
F	Fluorine, 2S(g) 2s(1)2p(6)	481.89	3.75	5.25	-0.05	-401.03	198.53	61.86	61.86
F	Fluorine, atom	18.89	0.00	0.00	0.00	0.00	0.00	0.00	0.00
F	Fluoride, anion	-61.00	2.35	-0.62	33.94	29.77	64.44	43.87	43.87
HF	Hydrogen fluoride	-65.14	3.20	1.53	-2.65	2.39	-9.14	5.40	5.40
LiF	Lithium fluoride	-81.45	0.01	-4.51	-	13.77	11.50	-2.22	0.43
BeF	Beryllium fluoride	-41.80	-10.71	-4.10	-	-8.48	-1.21	-11.19	-11.19
CF	Fluoromethylidyne	61.00	-16.40	-12.93	-21.99	-7.51	-23.41	-22.79	-22.79
CH2F	Fluoromethyl, cation	200.30	1.51	1.05	-12.24	-0.05	-19.97	-17.55	-17.55
CH3F	Fluoromethane	-56.80	7.42	3.24	3.91	2.98	-4.24	-4.13	-4.13
C2HF	Fluoroacetylene	30.00	-6.48	-8.55	-17.05	-11.91	-14.81	-14.37	-14.37
C2H3F	Fluoroethylene	-32.50	0.23	-0.79	1.00	3.88	-1.58	-2.05	-2.05
C2H4F	CH3CHF, cation	166.00	-0.52	-2.10	-5.57	6.83	-8.97	-1.32	-1.32
C2H5F	Fluoroethane	-62.90	3.64	0.96	3.70	2.65	-3.43	-2.24	-2.24
C3H7F	2-Fluoropropane	-69.40	-0.34	-1.93	2.46	2.56	-0.42	2.77	2.77
C6H5F	Fluorobenzene	-27.76	3.16	3.44	4.66	7.45	4.38	2.44	2.44
C6H11F	Fluorocyclohexane	-80.45	6.09	2.85	5.14	6.27	-4.05	3.99	3.99
C9H19F	1-Fluorononane	-101.20	6.66	4.59	6.92	3.06	-13.25	2.68	2.68
CNF	Cyanogen fluoride	8.60	-8.97	-8.86	-9.60	-2.12	-12.99	-10.97	-10.97
OF	Fluorine oxide	26.10	6.18	10.19	-1.52	-6.64	-4.50	-5.72	-5.72
HOF	Hypofluorous acid	-20.90	3.64	3.56	2.22	-8.35	-1.71	2.26	2.26
LiOF	Lithium hypofluorite	-39.50	15.48	14.30	-	12.30	2.47	14.65	17.88
LiH2OF	LiF.H2O	-147.80	1.83	1.04	-	12.27	0.32	-16.35	-15.39
CHOF	HCOF	-90.00	5.48	5.60	3.25	1.17	-2.96	1.16	1.16
C2H3OF	Acetyl fluoride	-106.40	5.47	5.73	8.38	7.69	7.59	9.87	9.87
NOF	Nitrosyl fluoride	-15.70	7.87	12.74	1.04	12.33	-10.82	-9.10	-9.10
O2F	Fluorine dioxide	3.00	-4.99	-11.91	11.20	9.14	-12.88	19.71	19.71
C7H5O2F	p-Fluorobenzoic acid	-118.40	6.28	7.18	5.44	9.41	6.25	5.14	5.14
NO2F	Fluorine nitrite	-26.00	4.62	-2.49	8.11	0.35	4.61	26.60	26.60
NO3F	Fluorine nitrate	2.50	-3.80	-7.65	6.77	-8.64	11.15	25.43	25.43
CN2HO4F	Fluorodinitromethane	-56.10	10.27	12.05	10.54	5.88	22.10	37.87	37.87
C7N2H5O4F	Fluorodinitrophenylmethane	-16.90	-4.96	-2.19	-6.86	-4.29	16.24	31.38	31.38
LiH10O5F	Li(+)(H2O)5.F	-402.40	-22.92	-3.34	-	14.46	-41.58	-29.92	-32.40
F2	Fluorine	0.00	-15.87	0.34	-3.41	-21.70	-22.49	7.32	7.32
Li2F2	Lithium fluoride, dimer	-224.80	5.53	13.53	-	43.00	6.57	-34.27	3.63
BeF2	Beryllium difluoride	-189.70	6.16	9.28	-	2.37	6.52	-2.22	-2.22
CF2	Difluoromethylene	-45.00	-24.58	-18.03	-26.75	-4.11	-22.98	-20.23	-20.23
CHF2	Difluoromethyl, cation	142.40	6.58	4.45	-10.23	3.07	-20.56	-10.01	-10.01
CH2F2	Difluoromethane, cation	185.20	-7.51	-12.14	-17.12	-5.98	-34.32	-7.61	-7.61
CH2F2	Difluoromethane	-108.13	10.05	3.39	4.14	4.35	-7.99	-3.67	-3.67
C2F2	Difluoroacetylene	5.00	-10.73	-14.18	-19.60	-16.60	-24.63	-26.02	-26.02
C2H2F2	gem-Difluoroethylene	-80.50	6.92	3.87	5.19	7.47	-2.22	-3.18	-3.18
C2H3F2	CH3CF2, cation	107.00	7.56	5.36	1.68	15.17	-1.75	9.54	9.54
C2H4F2	1,1-Difluoroethane	-118.80	5.54	1.75	5.63	6.84	0.16	5.32	5.32
C6H4F2	1,2-Difluorobenzene	-67.65	-0.86	-0.65	1.19	4.44	1.12	-3.01	-3.01
C6H4F2	1,3-Difluorobenzene	-73.90	2.43	1.44	5.09	10.48	5.91	2.89	2.89
C6H4F2	1,4-Difluorobenzene	-73.30	2.40	2.00	5.09	9.92	5.23	2.18	2.18
NF2	NF2.	10.10	7.97	9.19	-11.52	0.81	-17.77	-26.18	-26.18
NF2	Difluoro nitrogen, anion	-29.50	13.00	16.33	6.06	-1.52	4.23	-14.15	-14.15
C4NH9F2	t-Butyldifluoroamine	-46.00	10.10	8.31	6.33	14.37	17.01	24.85	24.85
C7NH7F2	N,N'-Difluorobenzylamine	1.79	8.37	7.27	7.62	12.30	9.33	9.50	9.50
N2F2	cis-Difluorodiazene	16.40	6.78	10.45	7.94	11.54	4.36	-18.70	-18.70
N2F2	trans-Difluorodiazene	19.40	14.18	16.34	19.62	9.74	11.80	-17.06	-17.06
OF2	Difluorine oxide	5.90	-2.41	-1.64	3.14	-10.68	4.55	12.28	12.28
Be2OF2	Be(OF)2	-287.90	13.80	-0.11	-	18.85	-0.60	1.80	1.80
COF2	Carbonyl fluoride	-152.70	13.86	13.01	10.48	11.08	6.40	14.08	14.08
Li3F3	Lithium fluoride, trimer	-362.62	11.33	29.07	-	75.89	-7.62	-64.70	-4.39
LiBeF3	Lithium trifluoroberyllate	-332.30	7.81	19.55	-	10.63	8.92	-33.25	-19.38
CF3	Trifluoromethyl, cation	99.30	7.41	2.60	-6.03	0.23	-17.24	1.56	1.56
CF3	Trifluoromethyl	-112.40	-11.36	-13.45	-26.28	-19.72	-30.41	-24.69	-24.69
CF3	Trifluoromethyl, anion	-163.40	-26.24	-25.99	-19.41	-15.44	-15.43	-15.42	-15.42
CHF3	Trifluoromethane, cation	151.90	-1.92	-7.01	-9.92	-4.93	-32.28	5.21	5.21
CHF3	Trifluoromethane	-166.30	9.16	3.63	1.20	4.30	-6.22	2.45	2.45
C2HF3	Trifluoroethylene	-117.30	-4.65	-7.71	-7.76	-4.22	-13.31	-13.84	-13.84
C2H2F3	CF3CH2, cation	114.00	-0.43	-1.70	-3.66	8.30	0.34	7.16	7.16
C2H2F3	CH2F.CF2, cation	81.00	9.09	3.43	0.36	11.67	-11.99	1.37	1.37
C2H2F3	CF3CH2.	-123.60	-10.00	-14.08	-15.16	-10.00	-9.75	-7.63	-7.63
C2H3F3	1,1,1-Trifluoroethane	-178.90	4.15	2.30	2.60	6.58	6.21	14.49	14.49
C7H5F3	(Trifluoromethyl)-benzene	-138.87	1.37	-0.44	-2.51	3.79	4.44	11.11	11.11
C7H5F3	Trifluoromethylbenzene	-143.20	5.75	3.95	1.93	8.14	8.71	15.48	15.48
NF3	Nitrogen trifluoride	-31.60	3.43	2.37	-5.54	7.17	-8.47	-2.66	-2.66
C2NF3	Trifluoroacetonitrile	-118.40	0.03	-2.47	-2.34	3.30	-1.15	5.15	5.15
C2NF3	Trifluoromethylisocyanide	-99.70	-12.10	-7.59	-7.46	3.35	10.89	9.19	9.19
NOF3	F3NO	-39.00	9.10	-3.16	24.74	12.33	24.35	61.71	61.71
C2HO2F3	Trifluoroacetic acid	-243.00	1.75	3.94	-2.77	-1.09	0.24	4.80	4.80
BeF4	Be(II)F4(2-) (KIPPEE)	-311.50	-29.32	-8.87	-	-56.45	-30.88	-32.91	-32.91
CF4	Carbon tetrafluoride	-223.30	7.36	4.21	-5.29	-1.83	-2.46	9.08	9.08
C2F4	Tetrafluoroethylene	-157.90	-8.56	-11.23	-12.49	-10.36	-17.28	-17.84	-17.84
C6H2F4	1,2,4,5-Tetrafluorobenzene	-154.60	-2.23	-3.19	1.40	7.02	2.28	-4.66	-4.66
C7H4F4	1-Fluoro-3-(trifluoro-methyl)benzene	-189.35	6.01	3.43	3.57	11.84	10.99	16.89	16.89
N2F4	Tetrafluorohydrazine	-2.00	-5.86	-5.03	-6.19	5.99	7.75	-14.21	-14.21
C6N2H10F4	N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine	-41.60	7.09	3.13	-2.47	9.94	4.95	16.84	16.84
C6N2H12F4	N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane	-52.80	4.97	2.96	5.11	11.32	5.35	26.33	26.33
C7N2H14F4	1,1-Bis(difluoroamine)heptane	-52.80	1.67	0.84	-0.17	4.99	-5.29	10.28	10.28
COF4	Perfluoromethanol	-182.80	5.37	2.04	4.00	-4.52	4.99	19.41	19.41
CO2F4	Bis(fluoroxy)perfluoromethane	-134.90	-2.42	-5.27	5.23	-12.92	5.33	22.44	22.44
C6HF5	Pentafluorobenzene	-192.50	-4.41	-5.43	-0.61	3.78	0.40	-9.28	-9.28
C7H3F5	2,3,4,5,6-Pentafluorotoluene	-201.60	-4.03	-4.38	-0.38	4.59	3.18	-5.05	-5.05
CNF5	Pentafluoromethylamine	-169.00	9.02	6.90	2.33	1.05	11.68	5.62	5.62
CN3F5	Pentafluoroguanidine	22.87	-3.95	-6.97	-6.29	-5.07	-4.66	-16.75	-16.75
C6HOF5	Pentafluorophenol	-228.80	-7.01	-6.08	-5.79	-2.57	-3.99	-19.12	-19.12
C2F6	Hexafluoroethane	-321.20	9.32	6.85	2.02	3.35	7.89	21.52	21.52
C4F6	Perfluorobutadiene	-253.40	9.91	7.10	8.92	14.30	7.62	3.31	3.31
C6F6	Hexafluorobenzene	-242.50	6.26	5.43	10.41	13.11	11.22	-1.06	-1.06
CN2F6	Hexafluorodimethylamine	-108.83	3.28	1.49	-2.03	-1.48	12.17	-2.87	-2.87
C2OF6	Dimethyl perfluoroether	-368.95	2.79	-4.93	-16.17	-12.11	-11.55	11.42	11.42
C3OF6	Perfluoroacetone	-342.60	5.49	6.55	-1.50	2.50	10.89	20.55	20.55
C7H6O4F6	Hexafluoropentanedioic acid, dimethyl ester	-460.47	0.92	5.30	12.39	19.55	27.53	40.56	40.56
CN3F7	Heptafluoromethane triamine	-47.83	-5.18	-6.80	-11.48	-10.38	4.72	-11.10	-11.10
C3F8	Perfluoropropane	-426.15	15.88	13.77	10.72	11.70	22.56	41.54	41.54
C4F8	Perfluorobut-2-ene	-389.90	5.52	1.03	2.76	10.13	13.41	23.71	23.71
C4F8	Perfluorocyclobutane	-369.50	-5.85	-10.77	-12.77	-9.79	2.12	5.66	5.66
C7F8	Octafluorotoluene	-356.80	5.37	3.50	6.33	14.10	17.79	16.18	16.18
CN4F8	Octafluoromethanetetramine	0.37	-3.56	-6.02	-15.50	-5.93	-0.57	-4.41	-4.41
C3O2F8	Perfluorodimethoxymethane	-520.60	4.03	-6.41	-22.50	-15.10	-14.66	18.55	18.55
C4F10	n-Perfluorobutane	-515.30	6.45	5.41	3.24	4.60	21.34	45.94	45.94
C6F10	Decafluorocyclohexene	-461.90	-1.79	-4.23	6.74	9.93	28.00	38.58	38.58
C5NF11	Undecafluoropiperidine	-478.90	-2.53	-3.20	5.16	-1.75	41.79	42.08	42.08
C2N5F11	Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl	-84.40	-7.16	-7.97	-18.77	-19.02	17.25	-1.31	-1.31
C6F12	Dodecafluorocyclohexane	-590.50	1.65	2.11	10.63	8.37	41.23	67.67	67.67
C6OF14	Bis-(n-perfluoropropyl ether)	-769.30	7.26	7.86	3.17	10.05	29.81	65.59	65.59
C6NF15	Perfluorotriethylamine	-750.10	2.46	6.64	-5.36	-11.87	41.44	75.83	75.83
C7F16	Perfluoroheptane	-809.13	5.40	9.43	8.63	11.51	46.58	91.32	91.32
C9F16	cis-Perfluorobicyclo[4,3,0]nonane	-767.73	-7.52	-4.34	8.00	15.45	58.42	102.53	102.53
C9F16	trans-Perfluorobicyclo[4,3,0]nonane	-768.88	-6.32	-3.62	7.70	15.51	59.67	99.56	99.56
C9F18	Perfluoro 3-ethyl 2,4 dimethyl pent-2-en	-897.06	-4.00	-1.44	-8.53	10.63	48.66	119.28	119.28
C10F18	Perfluoro cis decalin	-866.18	-7.34	-1.04	12.27	21.07	75.42	130.55	130.55
C8OF18	Perfluoro-di(n-butyl) ether	-951.05	-8.31	-5.92	-8.31	-2.28	30.96	77.86	77.86
C10F22	Perfluoro-2,7-dimethyloctane	-1108.80	0.77	9.47	5.49	12.80	69.61	145.71	145.71
C12NF27	Perfluorotributylamine	-1334.50	-2.68	2.91	2.14	-0.28	100.78	164.01	164.01
Na	Sodium, cation	144.36	15.40	-14.08	-	-3.08	-1.77	1.23	-0.56
Na	Sodium, 2P(u) - 3s(0)3p(1)	48.50	-0.43	0.02	-	-0.33	-0.06	8.88	0.18
Na	Sodium, atom	25.65	0.00	0.00	-	0.00	0.00	0.00	0.00
Na	Sodium, anion	13.10	6.70	-11.18	-	12.56	2.08	-5.13	-4.73
NaH	Sodium hydride	29.70	14.11	8.24	-	4.13	10.48	-2.58	7.55
NaLi	Sodium lithium	33.95	0.16	-2.05	-	-2.59	-14.18	-9.42	-30.87
NaCN	Sodium cyanide	22.53	1.39	5.38	-	4.01	-1.10	4.70	-2.73
NaO	Sodium oxide	20.00	7.28	14.03	-	5.23	1.85	13.46	11.61
NaHO	Sodium hydroxide	-43.70	-0.89	-3.28	-	8.89	12.61	2.21	6.63
NaLiO	Lithium sodium oxide	-25.00	-1.09	-8.84	-	-3.44	-1.07	-3.19	-13.19
NaH3O2	NaOH.H2O	-96.10	-13.70	-8.97	-	-2.30	-14.53	-16.47	-22.09
NaH4O2	Na(+)(H2O)2	-1.40	5.87	-0.84	-	-2.96	-14.21	-11.75	-24.54
NaH5O3	NaOH.(H2O)2	-171.10	-9.21	-5.26	-	-7.27	-23.06	-8.75	-36.50
NaH6O3	Na(+)(H2O)3	-68.90	1.70	3.61	-	-6.96	-23.47	-21.05	-43.73
NaH8O4	Na(+)(H2O)4	-132.00	-4.24	5.21	-	-13.72	-33.76	-31.52	-63.26
NaCH5O5	NaHCO3.(H2O)2	-290.40	-3.41	-10.08	-	-23.69	-36.85	15.36	1.79
NaNH4O5	NaNO3.(H2O)2	-194.00	2.01	-8.20	-	-22.43	-33.72	12.14	-8.95
NaH12O6	Na(+)(H2O)6	-251.80	-16.34	2.87	-	-27.42	-69.94	-44.35	-78.84
NaF	Sodium fluoride	-69.60	1.96	5.59	-	5.23	12.78	1.14	3.03
Na2	Sodium dimer, cation	147.61	-3.03	-7.19	-	6.87	-3.66	15.55	2.56
Na2	Sodium, dimer	33.95	-29.35	-6.50	-	-20.07	-0.03	-5.20	-0.68
Na2C2N2	Sodium cyanide, dimer	-2.10	-4.43	0.58	-	-48.99	-3.15	11.78	-6.22
Na2O	Disodium oxide	-8.60	-5.22	11.14	-	-13.66	3.59	-2.16	-3.91
Na2H2O2	Sodium hydroxide, dimer	-145.20	2.22	1.09	-	8.27	10.21	5.38	9.38
Na2F	Disodium fluoride, cation	15.20	14.68	-4.61	-	4.48	-9.30	-14.59	-9.25
Na2F2	Sodium fluoride, dimer	-202.34	8.67	2.92	-	-5.71	1.91	-18.92	1.95
Mg	Magnesium, dication	561.30	-13.51	-18.20	-	-6.21	-3.86	-0.08	-4.02
Mg	Magnesium, cation	211.33	-6.19	-4.32	-	6.53	7.84	1.74	4.52
Mg	Magnesium, 1P(u) 3s(1)3p(1)	100.21	34.57	-1.34	-	-61.56	-2.72	11.71	-2.62
Mg	Magnesium, atom	35.00	-7.45	-6.50	-	-13.44	-5.18	-3.82	-4.30
MgH	Magnesium hydride (MgH)	40.50	41.77	10.35	-	1.23	12.26	22.74	10.03
MgH2	Magnesium hydride (MgH2)	37.50	0.27	9.38	-	11.79	2.65	18.40	5.19
MgCH4	Methyl magnesium hydride	28.40	-16.36	-2.64	-	-4.58	-3.77	6.44	-4.37
MgC2H2	MgH(CCH)	80.30	-9.54	1.35	-	6.60	-6.34	-6.03	-3.62
MgC2H4	MgH(CH=CH2)	57.60	-18.83	-9.43	-	-8.00	-11.62	-7.13	-11.43
MgC2H6	Dimethylmagnesium	15.30	-23.74	-11.15	-	-11.18	-6.38	-1.17	-9.79
MgC4H10	Mg(II)C2 (GIMNIZ)	8.20	-25.28	-17.74	-	-26.37	-17.66	-10.83	-20.46
MgC10H10	Dicyclopentadienyl magnesium	32.60	26.00	28.80	-	-1.13	8.73	61.40	10.58
MgNH3	Amino magnesium hydride	14.80	32.62	14.61	-	-3.81	3.49	9.97	4.23
MgCNH	Magnesium hydride cyanide	51.40	-11.04	5.73	-	11.39	-8.17	-7.73	-6.97
MgN2H4	Diamino magnesium	-6.20	85.53	24.38	-	-18.54	4.11	1.44	2.36
MgC2N2	Magnesium cyanide	60.50	-3.19	8.92	-	20.30	-12.21	-27.73	-12.89
MgC8N2H22	Mg(II)C2N2 (MEENMG)	-16.60	-5.60	-0.87	-	5.04	-21.87	23.35	-12.13
MgC15N4H35	Mg(II)N4C(+) (FIZREM)	78.50	20.18	-22.50	-	28.55	-41.91	70.16	20.98
MgC12N6H18	Mg(II)N6(2+) (DOTZIV)	339.70	70.73	-5.08	-	28.98	-99.68	-56.85	-77.04
MgO	Magnesium oxide	34.00	-3.24	13.93	-	-28.49	3.44	9.72	6.18
MgHO	Magnesium hydroxide	-22.00	1.62	-9.21	-	-26.49	-18.79	-5.09	-17.39
MgH2O	Magnesium hydride hydroxide	-43.50	-12.75	-6.05	-	7.35	-0.98	12.03	0.11
MgCNHO	Magnesium cyanide hydroxide	-30.80	-3.40	1.36	-	12.60	-11.51	-10.98	-11.73
MgH2O2	Magnesium di-hydroxide	-113.80	1.49	-0.20	-	5.30	-9.02	0.98	-9.13
MgC10H22O2	Mg(II)C2O2 (DOBXIB)	-101.30	-23.89	-18.18	-	20.45	-51.30	-18.87	-40.20
MgC18H26O2	Mg(II)(Cp)CO2 (HUXSAU)	-63.90	-20.89	-12.30	-	44.84	-35.86	4.91	-21.38
MgH8O4	Mg(II)O4(2+) (INSMGC)	104.20	4.71	9.69	-	-16.29	-45.20	-34.14	-72.24
MgC10H14O4	Magnesium di-acetylacetonate	-273.20	-0.32	-1.00	-	-7.03	-3.89	8.10	-9.25
MgC16N5H11O4	MgN3O2	-127.90	67.15	18.21	-	43.00	-13.46	-27.44	-44.82
MgH10O6	Mg(OH)2.4(H2O)	-384.30	-23.45	-7.75	-	-23.66	-65.43	-20.68	-14.50
MgH11O6	Mg(II)(H2O)5.OH	-258.70	-20.20	-4.10	-	-23.73	-79.27	-44.86	-52.91
MgH12O6	Mg(++)(H2O)6	-52.30	-0.50	8.25	-	-16.56	-73.73	-59.83	-78.55
MgC10H18O6	Mg(II)O6 (DACAMG)	-388.30	-26.23	-12.56	-	5.51	-42.78	-17.65	-21.21
MgC4H14O8	Mg(II)O6 (FELGUY)	-527.70	-21.94	1.31	-	-21.92	-64.63	-6.01	-3.11
MgC10N2H12O8	Magnesium EDTA (=)	-467.80	26.75	-16.49	-	33.64	-19.75	29.54	25.20
MgC12H9O9	Mg(II)O6(-) (GAPSEV)	-475.40	-1.38	9.77	-	6.19	-50.18	-41.51	-37.82
MgC10N4H10O10	Mg(II)O6 (DAVGAI)	-519.90	-2.46	3.86	-	26.35	-2.54	0.24	3.77
MgC8H14O12	Mg(II)O6 (BESXON)	-651.10	-15.50	-3.10	-	-7.43	-61.72	-13.84	-12.91
MgF	Magnesium fluoride	-56.60	55.32	13.78	-	-14.91	1.58	4.94	-3.66
MgHF	Magnesium hydride fluoride	-70.30	-2.95	10.50	-	11.41	10.83	15.89	8.24
MgCH3F	Methyl magnesium fluoride	-74.60	-9.21	-1.71	-	0.05	-0.24	0.28	-5.59
MgF2	Magnesium difluoride	-173.00	33.51	35.86	-	20.96	18.88	12.66	12.05
Mg2F4	Magnesium difluoride, dimer	-410.70	78.50	76.70	-	2.52	-11.20	-14.17	-5.87
Al	Aluminum, cation	218.10	32.79	-9.00	-	61.65	-4.78	0.00	-24.23
Al	Aluminium, atom	79.49	-6.29	-0.99	-	-146.99	-2.75	-2.20	-2.56
AlH	Aluminum hydride	62.00	-17.08	10.26	-	8.06	-9.11	0.97	-16.03
AlC3H9	Trimethylaluminum	-20.90	11.05	-3.70	-	15.18	-6.57	0.43	-19.21
AlC4H12	Al(III)C4(-) (CUVMAH)	-56.50	-23.82	1.01	-	-12.28	-12.87	-14.18	-39.02
AlC6H15	Triethylaluminum	-39.10	-1.00	-5.60	-	8.33	-7.20	-0.38	-15.98
AlN	Aluminum nitride	125.00	53.19	29.13	-	-49.55	-7.09	11.91	15.91
AlC3NH12	Al(III)C3N (LINZOX)	-56.70	21.60	19.13	-	8.08	-0.97	17.22	-9.37
AlC5NH12	Al(III)C3N (ANTMAL)	-7.10	-4.31	-2.80	-	-3.27	-15.18	-4.78	-27.74
AlO	Aluminum oxide, cation	237.30	19.10	-9.61	-	-34.94	-2.69	-17.93	-14.26
AlO	AlO	16.00	12.26	-9.65	-	-12.15	-8.24	-12.93	-18.42
AlO	Aluminum oxide, anion	-64.40	19.30	14.39	-	13.53	11.54	39.90	8.62
AlHO	Aluminum hydroxide, cation	171.00	2.66	7.14	-	-47.19	-12.44	-29.38	-49.60
AlHO	Aluminum hydroxide	-43.00	3.34	4.96	-	18.92	4.09	8.48	-18.10
AlHO	H-Al=O	-8.00	-3.04	1.69	-	10.19	-13.89	-13.13	-13.71
AlHO	Aluminum hydroxide, anion	-55.00	-44.19	30.84	-	-54.27	10.17	44.97	13.83
AlO2	Aluminum dioxide	-20.60	6.69	-2.53	-	-17.11	14.57	-1.75	2.32
AlO2	Aluminum dioxide, anion	-116.00	-37.48	-14.76	-	-1.09	20.53	-11.49	25.51
AlHO2	Aluminum oxide hydroxide	-110.00	-7.58	11.99	-	4.47	30.12	9.40	16.11
AlC5H12O2	Al(III)C3O(-) (AACMAL)	-189.20	-17.43	-2.79	-	-7.07	6.53	46.91	38.22
AlH10O6	Al(III)(H2O)4(OH)2	-256.80	-54.65	-3.92	-	-46.23	-6.94	2.78	-23.80
AlH12O6	Al(III)(H2O)6	319.20	-33.89	13.50	-	-44.42	-11.34	-6.84	-59.11
AlC10N2H12O8	Aluminum (III) EDTA	-509.80	41.74	-7.90	-	15.55	65.62	108.78	73.68
AlC6O12	Aluminum trisoxalate	-618.40	6.35	-1.75	-	-6.01	83.65	88.60	62.13
AlC6HO12	Aluminum trisoxalato H1	-691.70	14.59	7.73	-	-15.44	64.85	100.73	33.87
AlC6H2O12	Aluminum trisoxalato H2	-690.20	19.23	15.61	-	-20.93	55.15	61.98	19.56
AlC6H3O12	Aluminum trisoxalato H3	-622.10	28.64	27.33	-	-10.33	73.90	75.51	43.18
AlF	Aluminum fluoride, cation	165.40	16.50	-18.50	-	-6.16	-38.71	-38.55	-50.72
AlF	Aluminum fluoride	-63.50	6.20	-10.86	-	13.37	-14.37	-2.20	-20.07
AlOF	Aluminum oxide fluoride	-139.00	20.07	12.75	-	14.29	28.85	12.33	25.40
AlF2	Aluminum difluoride, cation	22.00	20.92	-7.90	-	7.04	-3.62	0.95	-7.83
AlF2	Aluminum difluoride	-166.00	11.62	13.13	-	3.26	-3.01	-4.65	-5.15
AlF2	Aluminum difluoride, anion	-217.00	18.32	8.26	-	-12.60	6.13	15.96	7.42
AlOF2	Aluminum difluoride oxide, anion	-311.56	5.61	27.45	-	25.60	54.40	24.29	53.68
AlF3	Aluminum trifluoride	-289.00	-12.66	-4.44	-	-2.49	3.15	-2.89	-2.34
AlF4	Aluminum tetrafluoride, anion	-476.00	-1.53	20.43	-	6.82	48.30	17.50	35.35
LiAlF4	Lithium tetrafluoroaluminate	-440.39	-11.01	0.59	-	28.05	-10.00	-16.99	4.29
AlF6	Al(III)F6(3-) (YAXXAW)	-333.50	-50.05	-11.53	-	-32.47	117.14	-7.01	90.27
NaAlF4	Sodium tetrafluoroaluminate	-446.70	-2.41	2.10	-	1.74	-0.77	0.86	2.58
Al2O	Dialuminum oxide, cation	155.90	6.76	2.23	-	-90.22	-8.83	-18.22	-48.64
Al2O	Dialuminum oxide	-34.70	-7.72	-2.27	-	5.16	-4.46	0.66	-36.97
Al2O2	Al2O2, cation	135.60	-20.33	-6.81	-	-79.44	-8.79	-47.73	-57.02
Al2O2	Aluminum oxide, dimer	-94.30	-26.73	5.43	-	9.94	18.90	-7.18	-13.48
Al2F6	Aluminum trifluoride, dimer	-629.45	-9.15	1.69	-	-1.91	-16.53	1.08	-2.12
Si	Silicon, cation	261.02	2.98	12.77	-	19.70	17.55	12.45	-9.32
Si	Silicon, 1D(g) 3s(2)3p(2)	17.58	1.81	-8.00	-	19.27	35.64	2.45	0.18
Si	Silicon, 1S(g) 3s(2)3p(2)	43.58	-43.58	-28.67	-	40.53	9.70	1.66	-9.76
Si	Silicon, 3D(u) 3s(1)3p(3)	138.74	-49.39	10.34	-	-41.90	-81.67	-49.84	-30.02
Si	Silicon, 5S(u) 3s(1)3p(3)	95.20	-28.98	6.65	-	-74.86	-95.20	-56.58	-43.56
Si	Silicon, atom	108.39	-31.23	-3.12	-	-2.86	-50.07	-1.66	-3.73
SiH	SiH	86.30	4.58	7.44	-	7.68	-11.43	1.76	3.76
SiH3	Silyl, cation	234.10	-9.72	-29.54	-	-10.81	-11.20	-9.86	-43.35
SiH3	Silyl	46.40	-21.13	8.68	-	0.14	-18.65	-0.49	-7.97
SiH3	Silyl, anion	14.00	-15.97	4.41	-	-16.80	-15.82	13.26	35.64
SiH4	Silane	8.20	4.65	-1.05	-	4.28	-4.08	2.18	-7.02
SiCH5	Methylsilyl	30.50	-22.97	0.40	-	-6.23	-22.00	-6.13	-11.64
SiCH6	Methylsilane	-7.80	3.07	-2.46	-	4.16	-3.00	0.47	-5.86
SiC2H6	Vinylsilane	-1.90	17.55	16.17	-	21.84	13.51	14.72	8.19
SiC2H7	Dimethylsilyl	14.30	-21.94	1.78	-	-11.37	-23.57	-9.93	-14.31
SiC2H8	Dimethylsilane	-20.00	-2.24	-6.41	-	-0.79	-5.68	-6.51	-9.28
SiC2H8	Ethylsilane	-15.00	6.12	1.78	-	4.80	-1.51	-1.34	-6.71
SiC3H9	Trimethylsilyl	-0.80	-19.89	4.80	-	-15.31	-23.25	-14.19	-17.80
SiC3H10	Trimethylsilane	-37.40	0.97	-1.74	-	0.10	-1.98	-6.58	-6.99
SiC4H12	Diethylsilane	-43.60	15.30	12.81	-	10.94	7.19	1.80	-0.52
SiC4H12	Tetramethylsilane	-55.70	7.06	6.70	-	1.95	3.54	-4.90	-3.49
SiC5H12	1,1-Dimethylsilacyclobutane	-33.70	2.25	1.32	-	-1.95	-3.53	-13.30	-14.74
SiC6H16	Triethylsilane	-39.50	-6.89	-6.97	-	-15.88	-15.44	-24.96	-24.51
SiC8H13	SiC4(-) (FOGMET)	-19.70	-16.58	-9.83	-	-10.81	-5.84	-26.88	-22.32
SiC8H20	Tetraethylsilane	-64.40	1.28	4.68	-	-13.59	-7.52	-19.85	-17.73
SiC4NH9	SiC4 (BAWNUI)	-9.70	-17.37	-9.24	-	-14.46	-17.50	-18.96	-25.18
SiC8NH14	SiC3N(+) (CASKIQ)	123.90	-6.16	-6.10	-	-11.80	-1.28	6.57	-4.70
SiC3H10O	Trimethylsilicon hydroxide	-119.40	9.30	3.30	-	3.90	9.06	2.49	-2.55
SiO2	Silicon dioxide	-73.00	-39.66	11.09	-	-15.93	5.51	-23.91	50.06
SiC2H6O2	SiH3O (BAHTAF)	-117.90	-3.37	0.41	-	3.72	6.56	14.97	-7.40
SiH4O4	Si(OH)4	-288.80	1.88	-14.49	-	-29.72	-8.05	2.50	-19.86
SiC6NH13O4	SiO4N (BOJLER)	-263.40	12.42	18.23	-	-26.13	-5.81	21.84	-19.84
SiF	Silicon fluoride	1.70	-23.19	-5.87	-	-22.57	-27.81	-28.69	-30.47
SiH3F	Fluorosilane	-84.50	-7.88	-2.79	-	7.09	-1.31	-6.38	-11.95
SiC4H12F	SiMe4F, anion	-147.50	19.01	4.15	-	25.64	22.37	3.40	30.90
SiF2	Silicon difluoride	-141.20	23.02	-6.91	-	-13.69	-13.44	-22.36	-23.70
SiH2F2	Difluorosilane	-189.00	-1.96	1.77	-	13.82	7.52	-0.98	-3.55
SiOF2	SiOF2	-231.00	-0.19	-0.13	-	1.63	10.26	3.32	42.33
SiF3	Trifluorosilyl	-245.00	-4.92	2.59	-	-15.33	-22.78	-14.44	-3.88
SiHF3	Trifluorosilane	-287.00	4.40	1.78	-	6.82	6.09	1.27	1.91
SiC7N2H9F3	SiF3N2 (CEWVEF)	-271.50	2.25	7.35	-	-7.80	1.59	7.83	1.74
SiC2H5OF3	SiF3C (BAZGUF)	-330.50	8.55	8.14	-	-3.10	-6.35	-3.08	-6.54
SiF4	Silicon tetrafluoride	-386.00	20.90	10.84	-	-4.58	3.99	9.97	15.55
SiF5	Silicon pentafluoride, anion	-507.10	-10.55	-9.54	-	2.73	3.59	-5.38	17.63
SiF6	SiF6(2-) (JIJKOC)	-525.70	-11.38	-2.80	-	30.53	39.37	4.05	48.36
Si2H6	Disilane	17.10	3.43	-0.36	-	0.75	-0.96	7.29	5.28
Si2C6H18	Hexamethyldisilane	-85.80	11.90	12.25	-	2.58	19.59	-5.21	12.00
Si2C6NH19	Hexamethyldisilazane	-113.90	13.40	9.72	-	-7.37	-4.07	-2.12	-9.79
Si2C6H18O	Hexamethyldisiloxane	-185.80	8.21	8.21	-	2.55	18.14	-0.72	-8.84
Si2H6O7	H6Si2O7	-550.00	5.98	-2.08	-	-39.49	4.59	16.91	-21.17
Si3H8	Trisilane	28.90	-1.38	-6.35	-	-6.89	-4.16	-0.28	2.94
Si5C12H36	Si(SiMe3)4 (GUFMOJ)	-159.40	4.00	11.36	-	-22.95	18.01	-30.48	17.92
P	Phosphorus, cation	317.93	10.46	-18.24	-21.56	-30.33	-5.07	-24.36	-6.89
P	Phosphorus, atom	75.57	0.00	0.00	0.00	0.00	0.00	0.00	0.00
PH	Phosphinidene	60.60	2.14	-3.50	-7.27	-6.77	-4.87	-6.23	-6.05
PH2	Phosphino	30.10	7.44	3.24	1.30	-1.00	3.97	1.96	0.93
PH3	Phosphine cation	231.00	-2.27	-19.31	5.25	-49.68	9.89	-19.98	19.77
PH3	Phosphine	1.30	-4.66	2.30	7.93	-1.08	8.89	3.64	2.63
PH4	PH4(+)	178.00	-17.40	-12.24	19.74	-60.86	19.05	3.34	31.96
CP	Carbon monophosphide	107.50	11.67	25.17	6.85	4.94	16.58	31.62	14.15
CPH	Methinophosphide	52.70	4.78	5.64	-12.48	-6.26	-5.33	9.57	-10.50
CPH	Methinophosphine	35.80	21.68	22.54	4.42	10.64	11.57	26.47	6.40
CPH5	Methylphosphine	-7.00	-5.55	0.40	0.83	-2.48	5.80	0.04	-7.72
C2PH5	Phosphetethene	28.40	-3.49	-6.92	-19.73	-12.38	-5.17	-10.10	-27.65
C2PH7	Dimethylphosphine	-15.00	-3.96	-2.80	-6.93	-4.35	3.33	-2.65	-16.55
C2PH7	Ethylphosphine	-12.00	-4.25	0.67	2.56	0.30	8.11	-1.59	-9.12
C3PH9	Trimethylphosphine	-22.50	-0.84	-7.76	-16.42	-7.36	0.46	-5.65	-25.73
C3PH10	Protonated trimethylphosphine	114.00	-15.19	-10.80	-16.34	-5.38	-11.61	10.47	22.33
C4PH11	Diethylphosphine	-25.00	1.38	-0.46	-3.75	1.64	6.64	-6.31	-20.08
C18PH15	Triphenylphosphine	78.50	-5.53	-10.99	-13.60	11.74	20.61	-11.23	-27.13
PN	Phosphorus nitride	42.80	18.11	13.20	-42.80	-10.01	-10.33	8.54	-8.94
PNH	HPN	75.30	1.33	0.87	-13.78	-24.48	-13.67	-6.09	-15.06
PNH	PNH	56.60	-0.84	-2.56	-31.39	-25.72	-27.86	-5.56	-25.40
PNH2	PNH2 (singlet)	48.10	7.88	4.52	-45.95	-27.57	-36.74	0.09	-24.85
PNH2	trans-HPNH	33.70	7.10	6.71	-5.74	-11.13	-9.39	0.35	-12.67
C5PNH14	(CH3)2P=NEt	-24.60	3.72	-4.67	-18.03	2.89	-20.30	-12.19	23.81
C5PNH14	Trimethylphosphine-N-ethylimine	-21.10	-1.64	-11.62	-21.72	-1.09	-23.80	-15.68	22.19
C6PN3H18	Hexamethylphosphorous triamide	-32.00	23.76	0.72	-14.32	-10.79	31.24	20.71	-15.15
C12PN3H30	Tris(diethylamino)phosphine	-54.70	7.28	-12.95	-13.87	-18.65	18.74	29.23	-9.52
PO	Phosphorus oxide	-5.60	8.85	-0.82	-15.72	-14.37	-11.35	-9.69	-15.80
PHO	HPO	-20.90	9.88	8.01	-3.63	-9.12	-0.46	-13.14	-5.83
C3PH9O	Trimethylphosphine oxide	-102.20	15.03	6.53	-2.12	19.41	0.60	-3.34	59.28
C18PH15O	Triphenyl phosphine oxide	13.10	1.20	-4.89	-19.56	20.71	-7.93	-24.33	48.27
PO2	Phosphorus dioxide	-71.00	-8.00	8.20	4.19	-7.82	11.15	-34.06	18.96
PHO3	HPO3	-135.00	-43.44	-22.60	-27.53	-42.27	-33.61	-63.62	29.84
CPH5O3	Methylphosphonic acid	-204.40	0.38	9.64	-10.03	-4.69	-21.95	-12.08	51.58
C2PH7O3	Ethylphosphonic acid	-210.10	5.30	11.27	-5.60	0.47	-18.71	-11.98	50.94
C3PH9O3	Trimethyl phosphite	-168.30	10.90	11.06	-2.89	-14.01	-17.42	-7.98	-35.78
C6PH15O3	Triethyl phosphite	-195.90	-9.17	9.96	5.39	-12.71	-11.32	5.38	-19.96
C8PH19O3	Di-isopropyl ethylphosphonate	-236.40	13.13	4.60	18.40	30.37	12.80	15.31	75.90
C9PH21O3	Tri-isopropyl phosphite	-223.30	-8.85	2.44	16.02	10.50	28.88	32.12	0.76
CPH4O4	Methyl phosphate anion	-288.70	5.72	3.97	1.15	6.39	-15.88	-28.87	61.51
CPH5O4	Methyl phosphate	-247.30	-1.85	6.10	-13.25	-13.17	-30.19	-24.28	44.54
C2PH4O4	Ethylene phosphate anion	-274.20	-0.15	-5.00	-2.09	1.65	-16.77	-31.05	52.97
C2PH5O4	(C2H4)PO4H	-227.40	-10.56	-7.10	-16.16	-20.47	-33.41	-25.12	35.67
C2PH5O4	Ethylene phosphate	-233.20	-4.86	-3.20	-10.88	-14.96	-29.14	-18.76	38.74
C2PH6O4	Dimethyl phosphate anion	-285.50	11.35	4.38	5.52	11.49	-9.24	-27.15	62.11
C2PH7O4	Dimethyl hydrogen phosphate	-247.00	7.49	8.02	-3.82	-4.17	-19.49	-16.93	49.35
C3PH8O4	Methyl ethyl phosphate anion	-292.30	9.82	2.35	6.82	13.57	-8.92	-25.06	63.99
C3PH9O4	Trimethyl phosphate	-242.60	11.07	4.42	1.24	2.55	-14.89	-16.10	49.20
C6PH15O4	Triethyl phosphate	-273.40	16.04	6.86	14.49	21.09	-2.91	-0.19	63.78
C12PH27O4	Tri-n-butyl phosphate	-302.70	15.04	7.56	13.84	17.95	-14.61	-0.39	65.01
C18PH15O4	Triphenyl phosphate	-144.40	-19.62	-5.34	0.07	9.34	3.91	-12.12	47.94
C3PN3O4	PO(OCN)3	-161.80	-24.43	-13.77	-43.35	-0.34	-6.42	2.26	76.45
C2PH7O5	(C2H4)(PO4H2)-OH	-286.30	-1.55	-15.87	-45.39	-30.91	-72.61	-3.30	42.31
C3PH8O5	(C2H4)(PO4H)-OMe, anion	-328.60	23.65	-3.56	-15.82	-3.44	-37.04	0.96	67.55
PF	Phosphorus monofluoride (triplet)	-12.50	-6.70	-10.40	-19.84	-24.55	-23.72	-22.84	-25.85
POF	FPO	-111.70	-0.46	4.03	-2.63	-12.27	0.41	-18.38	-2.51
PF2	Phosphorus difluoride	-114.40	-9.30	-9.55	-19.33	-30.11	-18.89	-27.96	-23.83
POF2	OPF2	-171.10	-12.01	-2.32	-11.70	-19.76	-4.97	-49.37	8.82
CPH3OF2	Methylphosphonodifluoride	-233.23	6.03	7.77	0.17	7.90	5.55	-14.32	86.01
PF3	Phosphorus trifluoride	-229.00	-9.29	0.90	-8.45	-23.17	0.02	-18.08	-0.32
POF3	Phosphorus oxyfluoride	-289.50	-3.77	2.64	-7.76	-8.21	-3.31	-27.20	89.96
PF4	Phosphorus tetrafluoride	-287.90	2.36	17.04	-9.42	-17.39	5.52	-20.74	51.14
PF4	Phosphorus tetrafluoride, anion	-325.00	-35.29	-9.28	0.35	-23.15	37.56	-20.95	22.82
PF5	Phosphorus pentafluoride	-381.10	10.35	1.49	-20.10	-5.83	1.70	4.64	132.28
PF6	Phosphorus hexafluoride, anion	-522.00	18.03	-3.84	-20.53	13.46	17.53	1.37	152.31
P2	Phosphorus, dimer	35.40	-33.42	2.74	-26.16	-3.41	-10.83	-0.05	5.66
P2H4	P2H4	5.00	-9.13	-11.49	-2.18	-7.63	1.59	-2.74	-7.87
P2H4O7	Pyrophosphoric acid	-440.60	-21.24	3.00	-34.67	-44.18	-77.36	-59.16	89.26
CP3H6O10	Methyl triphosphate anion	-724.70	10.05	13.71	-12.63	-5.24	-63.59	-62.44	180.25
CP3H7O10	Methyl triphosphate	-637.30	-21.91	6.02	-50.34	-54.41	-102.17	-74.18	140.37
P4	Phosphorus, tetramer	14.10	9.01	5.65	-10.15	28.77	36.28	4.29	22.11
P4O6	Phosphorus trioxide	-375.50	-44.38	-3.04	-46.66	-135.58	53.83	-0.49	-145.75
P4O10	Phosphorus pentoxide	-694.10	43.75	41.89	-1.09	-18.64	-7.09	12.41	262.22
S	Sulfur, cation	305.30	-24.70	-18.93	-21.66	-32.42	-47.03	-40.86	-27.82
S	Sulfur, atom	66.40	0.00	0.00	-0.02	0.00	0.00	0.00	0.00
S	Sulfur, anion	16.77	-11.58	-11.91	-0.62	3.91	11.18	14.02	29.84
HS	Hydrogen sulfide (HS)	33.30	-0.97	-0.94	2.96	4.91	6.82	2.64	4.00
HS	Hydrogen sulfide, anion	-17.10	-12.98	-10.77	-1.43	1.24	5.23	11.05	24.01
H2S	Hydrogen sulfide (H2S)	-4.90	1.39	3.21	6.99	3.98	6.10	4.90	8.72
CS	Carbon sulfide	67.00	15.54	22.96	25.33	30.32	27.84	33.76	37.45
CH2S	Thioformaldehyde	24.30	9.61	13.29	3.01	13.27	5.63	9.94	3.52
CH3S	Methanethio radical	34.20	-8.11	-7.43	-11.45	-7.11	-6.71	-7.29	-12.61
CH4S	Thiomethanol	-5.40	0.21	2.04	-0.53	-0.14	1.06	0.86	-1.90
C2H3S	C2H3S	53.00	-8.70	-8.52	-10.91	-5.22	-10.18	-10.12	-16.67
C2H4S	Thiirane	19.70	3.94	5.36	1.39	9.09	11.01	9.33	-0.88
C2H6S	Dimethyl thioether	-8.90	1.54	3.68	-6.36	-2.08	-0.47	0.33	-8.19
C2H6S	Thioethanol	-11.00	0.26	0.78	1.52	2.25	0.37	0.80	-2.42
C3H6S	Thietane	4.40	1.41	0.35	-3.28	3.06	2.79	-0.02	-9.53
C3H8S	1-Propanthiol	-16.20	0.42	0.93	1.73	2.09	-1.21	1.50	-2.00
C3H8S	Isopropanthiol	-18.10	0.03	-1.26	2.63	4.77	2.46	5.53	1.87
C3H8S	Methylethylthioether	-14.20	1.35	2.34	-4.49	0.10	-1.41	0.12	-8.86
C4H4S	Thiophene	27.60	2.04	3.00	2.02	3.07	-0.21	3.58	-1.18
C4H6S	2,3-Dihydrothiophene	21.80	-9.33	-10.26	-12.10	-8.43	-11.67	-9.48	-18.03
C4H6S	2,5-Dihydrothiophene	20.90	-7.62	-9.65	-12.31	-6.11	-8.28	-8.05	-16.66
C4H8S	cis Dimethylthiirane	2.70	4.91	3.86	5.06	13.22	15.06	13.81	2.04
C4H8S	Tetrahydrothiophene	-8.10	-2.16	-4.15	-7.99	-2.30	-8.46	-6.28	-16.11
C4H8S	trans dimethylthiirane	0.90	5.69	4.69	6.09	14.21	15.84	14.79	3.00
C4H10S	Butanethiol	-21.10	0.29	0.87	1.64	1.59	-3.16	1.69	-1.85
C4H10S	Diethyl thioether	-19.89	0.11	0.65	-3.12	0.67	-2.24	1.25	-8.19
C4H10S	Methylpropylthioether	-19.50	1.65	2.62	-4.18	0.05	-2.88	0.94	-8.33
C5H10S	Cyclopentanthiol	-11.40	-4.93	-7.48	-4.67	-3.40	-9.35	-6.43	-10.68
C5H10S	Thiacyclohexane	-15.12	-0.79	-2.71	-6.06	-0.66	-8.81	-2.76	-12.97
C6H6S	Thiophenol	26.90	-3.80	-2.84	1.33	0.70	-1.24	-0.84	-3.55
C6H12S	Cyclohexanethiol	-22.96	-0.68	-3.39	-1.60	1.15	-7.53	1.39	-2.92
C6H14S	2,3-Dimethyl-2-butanethiol	-35.34	2.09	-1.45	4.62	10.68	8.87	26.79	21.74
C6H14S	2-Methyl-2-pentanethiol	-35.37	0.72	-2.45	4.30	7.89	4.82	18.56	14.23
C6H14S	Butyl ethyl sulfide	-30.30	1.92	1.78	-1.80	2.31	-5.17	1.55	-8.23
C6H14S	Methyl pentyl sulfide	-29.10	1.16	2.25	-4.57	-1.19	-6.99	1.11	-8.20
C7H8S	Methyl phenyl sulfide	23.25	-2.10	-0.39	-3.51	-0.09	-2.23	0.61	-7.65
C7H8S	Toluenethiol	23.60	-3.33	-2.71	-0.97	1.35	-1.29	0.16	-3.42
C7H14S	3(tert-Butyl)-1-propene	-11.10	-0.13	-3.72	0.79	9.48	6.40	17.12	7.30
C7H16S	1-Heptanethiol	-35.73	-0.30	0.51	1.29	-0.07	-9.11	2.16	-1.39
C8H10S	Benzyl methyl sulfide	19.00	-0.98	0.06	-5.71	0.43	-1.85	0.93	-8.46
C8H10S	Ethyl phenyl sulfide	18.40	-2.68	-2.28	-1.76	1.81	-3.57	0.11	-8.58
C8H18S	Di-tert-butyl sulfide	-45.05	-1.15	-8.11	2.28	11.68	11.16	31.46	21.37
C8H18S	Diisobutyl sulfide	-42.90	3.81	2.77	-0.56	5.59	-0.96	14.58	3.00
C12H10S	Diphenyl sulfide	55.30	-1.10	-1.28	-1.34	3.76	-2.07	0.19	-8.62
CNHS	Hydrogen isothiocyanate	30.00	1.99	6.17	1.24	9.52	-2.65	23.40	13.40
C2NH3S	Methyl isothiocyanate	27.10	3.98	7.64	6.56	9.00	0.46	20.41	9.72
C2NH3S	Methyl thiocyanate	38.33	-9.45	-3.63	-10.58	-9.40	-15.58	-4.82	-14.52
C2NH5S	Ethanethioamide	2.30	3.84	0.14	-2.74	18.03	4.95	19.20	10.01
C4NH5S	4-Methylthiazole	26.71	2.76	2.89	2.02	3.72	4.28	2.26	-4.59
C7NH5S	Benzothiazole	48.80	2.76	3.16	2.03	5.17	4.99	1.28	-6.84
C7NH8S	Benzenecarbothioamide	35.33	-0.91	-2.72	-1.07	4.74	-1.20	3.52	-2.90
C9NH11S	N,N-(Dimethyl)thiobenzamide	32.53	6.42	3.75	7.15	22.29	19.45	29.42	18.15
C12NH9S	Phenothiazine	66.49	-13.39	-15.51	-15.71	-4.62	-4.51	-4.95	-15.80
CN2H4S	Thiourea	5.50	3.00	0.01	-9.49	20.49	4.35	23.51	12.48
C5N2H12S	Tetramethylthiourea	5.47	9.08	5.17	9.51	22.55	27.56	38.91	25.66
C10N5H19S	4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri	1.60	3.63	10.56	-0.53	5.06	44.48	13.87	3.09
SO	Sulfur monoxide (triplet)	1.20	-0.87	-6.34	-7.03	-14.83	-12.73	1.76	2.95
HSO	HOS	5.00	-11.72	-16.48	-19.24	-20.50	-17.68	-10.13	-18.75
CSO	Carbon oxysulfide	-33.85	9.23	8.18	8.65	10.09	4.87	22.66	10.94
C2H2SO	Ethyne sulfenic acid	24.40	-0.57	-0.02	-15.01	-20.63	-19.05	-1.33	-8.37
C2H4SO	Thiolacetic acid	-43.50	-2.64	-4.71	5.48	4.60	4.28	6.91	2.17
C2H6SO	Dimethyl sulfoxide	-36.09	-1.49	3.34	-5.24	-2.73	-3.31	2.47	40.01
C4H8SO	S-Ethylthioacetate	-54.50	0.13	-2.83	3.52	7.99	4.69	8.41	-2.44
C4H10SO	Diethyl sulfoxide	-49.10	1.95	6.11	3.12	3.47	-2.48	5.35	41.37
C6H6SO	Benzenesulfenic acid	-8.10	-0.67	-1.93	-4.07	-7.65	-9.26	3.42	-4.59
C6H14SO	Dipropyl sulfoxide	-60.90	5.00	8.65	6.25	5.26	-3.85	8.51	43.73
C12H8SO	Phenoxathiin	30.07	-11.94	-11.26	-7.41	1.12	1.71	-7.99	-19.28
C12H10SO	Diphenyl sulfoxide	25.60	-2.04	4.48	0.45	6.16	-3.36	-1.45	40.43
C13H8SO	Thioxanthone	22.50	-4.06	-3.48	-2.68	5.35	1.85	2.65	-6.43
C8N2H20SO	Bis-diethylamine sulfoxide	-66.20	6.01	11.40	3.16	-3.74	8.07	33.99	66.45
SO2	Sulfur dioxide	-71.00	5.80	8.09	26.17	20.22	23.96	24.16	75.42
H2SO2	S(OH)2	-67.00	6.79	5.05	-8.24	-19.27	-15.04	5.80	-1.96
C2H6SO2	Dimethyl sulfone	-89.10	-2.65	-5.06	-6.50	12.72	18.74	3.36	142.74
C3H8SO2	Methylethyl sulfone	-97.60	2.36	0.41	1.23	18.94	21.75	6.14	144.62
C4H6SO2	2,5-Dihydrothiophene sulfone	-61.10	-7.13	-11.22	-3.82	11.24	14.04	-6.00	131.51
C4H6SO2	Divinyl sulfone	-36.00	-7.18	-6.21	-13.60	10.69	10.59	-15.27	137.35
C4H10SO2	Diethyl sulfone	-102.50	3.78	2.33	5.38	21.57	21.17	5.39	143.00
C4H10SO2	Methyl-i-propyl sulfone	-103.60	3.04	1.25	3.95	21.95	23.92	11.75	148.82
C5H12SO2	Methyl n-butyl sulfone	-109.87	4.48	2.59	3.62	20.45	20.35	9.47	147.43
C5H12SO2	Methyl-t-butyl sulfone	-113.10	6.41	4.22	8.29	28.29	31.29	25.46	160.74
C6H14SO2	Di-n-propyl sulfone	-111.92	3.33	1.47	5.03	20.17	16.93	6.29	142.99
C6H14SO2	Ethyl-t-butyl sulfone	-117.44	7.02	5.36	12.07	29.66	30.26	24.67	159.07
C7H16SO2	Diethoxy ethylthiomethane	-104.40	1.90	-5.72	5.65	10.70	-3.94	8.27	-6.23
C8H10SO2	Benzyl methyl sulfone	-65.00	1.32	-0.58	1.31	20.27	22.84	7.79	144.39
C8H10SO2	p-Tolyl methyl sulfone	-65.27	-4.30	-6.01	-8.79	14.25	17.17	-1.36	144.24
C8H18SO2	Di-i-butyl sulfone	-128.00	10.54	9.33	19.14	31.04	28.25	26.40	159.69
C8H18SO2	Di-n-butyl sulfone	-122.20	3.14	1.82	5.32	19.74	13.53	7.24	143.82
C8H18SO2	Di-tert-butyl sulfone	-130.60	10.66	8.58	21.18	38.12	41.65	49.26	178.88
C8H18SO2	Diisobutyl sulfone	-128.02	8.08	3.91	10.08	27.60	24.40	24.98	160.15
C10H12SO2	(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene	-49.90	-6.50	-7.48	-11.35	13.61	13.49	-9.64	142.34
C10H12SO2	1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene	-47.00	-8.22	-7.24	-10.11	14.68	15.34	-8.53	142.79
C11H14SO2	2-Butenyl p-tolyl sulfone	-57.50	-3.26	-4.21	-2.37	18.60	18.15	-1.41	142.48
C11H14SO2	2-Methyl-2-propenyl p-tolyl sulfone	-57.70	-3.42	-5.72	-2.34	20.56	21.33	3.55	146.74
C11H14SO2	3-Butenyl p-tolyl sulfone	-54.00	-1.51	-2.83	-1.64	20.41	18.36	1.28	145.75
C12H10SO2	Diphenyl sulfone	-28.38	2.01	2.97	-2.76	22.40	19.32	-4.60	147.55
C3NH7SO2	Cysteine	-86.10	-3.06	-5.00	-6.43	-2.62	-9.20	0.68	-4.39
C5NH11SO2	Methionine	-98.83	0.86	-0.18	-10.27	-2.25	-10.25	2.97	-6.45
SO3	Sulfur trioxide	-94.60	-6.85	0.98	0.69	-10.18	-2.73	-10.77	153.06
HSO3	HOSO2(-)	-166.00	6.51	8.03	14.59	-2.42	0.98	12.37	75.36
H2SO3	H2SO3	-127.00	-6.00	0.30	-4.53	-16.86	-23.58	6.01	52.45
C2H6SO3	Dimethyl sulfite	-115.50	-4.22	-8.87	-1.74	-14.14	-23.89	3.19	50.29
C3H8SO3	(CH3O)(C2H5O)SO	-125.20	-2.97	-7.39	1.16	-9.54	-20.22	7.76	55.17
C4H10SO3	Diethyl sulfite	-131.90	-4.44	-7.98	1.51	-8.20	-19.58	9.24	56.57
C6H14SO3	Dipropyl sulfite	-140.50	-6.63	-9.22	0.07	-10.03	-24.63	8.48	55.60
C8H18SO3	Di-n-butyl sulfite	-149.40	-6.01	-8.21	0.04	-10.44	-28.23	7.74	54.78
LiC10NH18SO3	Li(I)O3N (FOBHEJ)	-163.20	3.68	1.28	-	41.27	-4.18	12.67	20.71
H2SO4	Sulfuric acid	-175.70	-2.17	7.68	-8.84	-12.41	-10.61	-6.26	162.58
LiSO4	Lithium sulfate anion	-247.30	7.48	9.65	-	20.54	3.54	-4.34	7.59
Li2SO4	Lithium sulfate	-248.80	-0.37	10.60	-	41.79	-2.05	21.54	37.39
C2H6SO4	Dimethyl sulfate	-164.20	0.95	-1.09	-3.19	-7.92	-10.57	-10.44	158.65
C3H9SO4	(CH3O)3SO	-164.10	14.79	1.86	3.28	4.06	-12.42	11.96	123.00
C4H10SO4	Diethyl sulfate	-180.70	1.22	-0.67	0.26	-0.51	-5.02	-2.89	166.74
C6H14SO4	Dipropyl sulfate	-189.30	0.06	-1.61	-1.21	-1.83	-10.25	-4.17	163.92
C8H18SO4	Di-n-butyl sulfate	-198.10	-2.72	-2.40	-2.75	-7.45	-15.66	-4.80	162.79
LiC9NH16SO4	Li(I)O4N (BARVOF)	-178.70	-6.51	-6.54	-	34.57	-10.80	0.60	3.95
LiC13NH24SO4	Li(I)O4N (BARVIZ)	-214.70	-0.64	-5.99	-	55.52	-2.54	27.40	24.31
LiH5SO6	LiHSO4.2H2O (corrected for PW91D error in H2SO4	-335.70	-16.96	-2.91	-	3.06	-52.08	-40.21	-36.40
SF	Sulfur fluoride	-4.10	1.67	-2.57	-5.13	-8.18	-16.48	-6.93	4.52
SO2F	SO2F	-87.20	-20.15	-17.40	-12.74	-17.40	-25.57	-23.66	90.69
HSO3F	Fluorosulfonic acid (HOSO2F)	-180.00	-1.18	6.03	-0.47	-6.41	-11.73	-6.67	183.92
SF2	Sulfur difluoride	-70.90	2.02	-3.15	-9.25	-20.97	-31.18	-13.72	17.93
SOF2	Thionyl fluoride	-130.00	2.25	2.95	4.98	-8.21	-26.23	-7.27	84.24
SO2F2	Sulfuryl fluoride	-181.30	-0.44	3.79	5.52	-3.03	-14.61	-8.24	203.20
SF3	Sulfur trifluoride	-120.20	4.88	-10.19	9.67	-13.69	-36.96	-2.32	78.05
SOF3	SOF3	-137.20	-28.06	-31.57	-34.67	-42.38	-72.34	-40.76	110.56
C4H5SOF3	S-Ethyl trifluorothioacetic acid	-194.90	-0.94	-5.12	-0.80	8.29	3.21	15.08	0.98
SF4	Sulfur tetrafluoride	-182.40	2.77	-7.37	15.95	1.35	-42.36	4.20	134.45
SOF4	Sulfur oxide tetrafluoride	-207.00	-20.83	-25.57	-18.40	-29.33	-46.94	-19.95	240.51
SF5	Sulfur pentafluoride	-217.10	8.99	-6.20	-9.64	-15.42	-63.27	4.00	208.11
SF5	Sulfur pentafluoride, anion	-291.00	7.08	-8.86	11.23	-12.02	-34.93	3.88	159.34
HSOF5	SF5OH	-289.90	-3.85	-13.36	-9.35	-15.20	-41.95	8.30	302.85
SF6	Sulfur hexafluoride	-291.40	0.02	-10.63	-3.70	-13.19	-39.41	6.94	320.58
NaSO4	Sodium sulfate, anion	-230.80	-2.53	-2.01	-	-9.17	-11.18	-10.90	-14.07
Na2SO4	Sodium sulfate	-247.00	7.36	-0.10	-	-3.69	-2.94	21.77	141.12
MgS	Magnesium sulfide	42.40	-11.97	-12.30	-	-0.04	7.15	-1.31	13.69
MgH2S	Magnesium hydride hydrosulfide	5.00	-14.02	8.79	-	21.17	4.12	10.93	3.60
MgH2SO	Magnesium hydrosulfide hydroxide	-76.20	-8.40	-2.34	-	14.36	-1.13	8.70	-0.62
AlS	Aluminum sulfide	57.10	6.74	-9.07	-	-35.15	-9.09	-51.73	-5.59
SiC9H21SO3	SiC3S(-) (ITIBOC)	-317.90	22.11	11.79	-	26.49	51.62	34.60	43.68
PS	Phosphorus monosulfide	42.20	12.11	-39.54	-13.73	-3.50	-2.71	-11.09	-2.69
S2	Sulfur dimer	30.80	1.25	6.29	2.44	-2.12	-6.43	-1.40	3.96
HS2	HS2	22.10	-1.59	-8.52	4.94	3.15	3.37	-1.58	5.78
H2S2	Hydrogen disulfide	3.71	-1.52	-2.01	3.35	4.94	4.84	-2.09	2.77
CS2	Carbon disulfide	28.00	11.55	20.09	2.96	8.92	-10.52	20.26	8.91
CH4S2	CH3SSH	-0.90	-1.42	-1.15	-1.43	2.63	2.84	-1.67	-3.31
C2H6S2	(CH3)2S=S	4.00	-1.18	-1.30	0.66	14.67	11.19	8.76	28.79
C2H6S2	1,2-Ethanedithiol	-2.30	-0.28	-1.49	1.39	3.46	-1.01	2.88	-4.06
C2H6S2	2,3-Dithiabutane	-5.60	-0.99	0.10	-5.80	0.81	1.42	-0.98	-9.21
C2H6S2	CH3SCH2SH	0.10	-0.83	2.58	-6.74	-2.78	-3.82	0.25	-11.29
C2H6S2	Ethanedithiol-1,2	-2.20	-0.38	-1.58	1.30	3.36	-1.10	2.79	-4.15
C3H8S2	Propane-1,3-dithiol	-7.00	-0.54	-1.61	1.32	3.15	-2.88	2.99	-4.09
C4H10S2	(C2H5S)2	-17.80	0.04	-1.42	-0.78	6.79	1.08	0.39	-9.09
C4H10S2	1,4-Butanedithiol	-12.00	-0.99	-2.12	0.89	2.25	-5.18	3.07	-4.06
C6H14S2	3,6-Dithiaoctane	-19.83	1.75	-1.10	-6.71	3.78	-6.17	1.56	-17.81
C6H14S2	Dipropyl disulfide	-28.04	0.34	-1.04	-0.39	6.50	-2.08	1.68	-8.41
C6H14S2	Ethyl tert-butyl disulfide	-32.80	-0.08	-4.68	2.26	13.28	8.43	16.94	5.61
C7H16S2	Isopropyl tert-butyl disulfide	-39.90	-0.26	-6.21	4.03	16.28	10.84	22.50	10.34
C8H18S2	Di-tert-butyl disulfide	-47.80	0.32	-7.22	5.82	20.05	15.99	34.42	20.90
C8H18S2	Dibutyldisulfide	-37.85	0.03	-1.23	-0.60	5.48	-6.00	2.08	-8.08
C12H10S2	Diphenyl disulfide	58.20	-8.42	-7.82	0.33	6.70	-0.50	-3.36	-14.03
C7NH15S2	Diisopropyldithiocarbamic acid	-4.28	5.08	-0.95	9.17	18.84	15.60	45.26	30.88
C7NH15S2	Dipropyldithiocarbamic acid	-3.63	-2.45	-4.96	3.39	13.72	3.82	28.78	12.91
C2N2S2	S2(CN)2	82.30	-11.07	-3.59	-2.11	-3.99	-18.20	-1.57	-11.85
C2N2S2	Thiocyanogen	82.30	-4.91	5.82	-9.71	-9.69	-24.65	21.66	0.07
C8N2H20S2	Bis-diethylamino disulfide	-16.80	-5.44	-8.87	-0.99	-18.85	1.99	40.73	8.63
C3H4S2O	1,3-Dithiolan-2-one	-30.10	0.23	-4.33	0.68	8.50	2.03	4.70	-14.44
LiC21NH26S2O2	Li(I)O2S2 (YUBVUM)	-78.70	-0.89	-15.25	-	37.88	11.42	-214.54	-405.56
C6N2H12S2O3	CYS-CYS	-122.30	-10.25	-13.60	-11.19	0.78	-4.87	14.28	4.07
C12H10S2O4	Diphenyl disulfone	-115.04	35.62	43.55	110.55	89.40	105.21	74.29	289.09
S2F2	FSSF	-68.40	-2.21	-10.69	5.87	-5.43	-18.40	-2.69	27.11
S2F2	SSF2	-95.94	27.06	20.39	42.69	39.83	15.80	25.54	103.88
MgH2S2	Magnesium di-hydrosulfide	-26.50	-16.64	1.52	-	27.99	3.59	3.89	0.29
MgH12S2O4	Mg(II)(H2O)4(H2S)2	69.00	-25.77	-9.55	-	15.27	-53.14	-33.34	-57.66
MgC10N2H12S2O4	Mg(II)S2O4 (KIWSEO)	-156.90	10.64	10.41	-	79.29	2.97	37.10	-3.23
MgC20N2H22S2O2	Mg(II)S2N2O2 (EHUFUI)	-447.30	13.47	15.21	-	80.49	-22.68	31.20	-19.02
SiC8H10S2	SiC2S2 (GUMZUJ)	-20.80	-5.42	-1.95	-	10.83	21.08	-15.63	4.60
SiC17NH17S2O4	SiO2S2N (EBUPIA)	-175.60	-14.07	-25.10	-	26.07	53.28	72.81	60.31
Si2C4H12S2	Si2C4S2 (CADLOI)	-111.80	12.24	6.66	-	29.17	42.25	-26.44	38.52
S3	Sulfur, trimer (open chain)	33.90	-1.85	-3.61	42.65	-2.55	-3.09	18.50	28.69
HS3	HS3	25.30	-1.32	-11.82	5.34	-36.25	-36.89	-0.28	7.03
HS3	Hydrogen trisulfide	7.30	15.25	6.66	24.15	-18.26	-18.82	17.84	27.10
C2H6S3	2,3,4-Trithiapentane	-3.00	-3.50	-2.26	-6.75	-3.83	-1.68	-2.41	-10.27
C3H2S3	1,3-Dithiol-2-thione	60.50	-10.18	-2.09	-14.74	-1.97	-23.12	-9.63	-24.19
C3H4S3	1,3-Dithiolan-2-thione	22.70	9.24	15.20	0.86	17.61	-2.70	7.09	-11.35
C7H4S3	1,3-Benzodithiole-2-thione	57.84	1.24	9.30	0.00	14.88	-6.72	1.76	-14.64
C7H4S3	3H-1,2-Benzodithiole-3-thione	60.00	0.90	-0.91	0.43	20.36	1.56	6.39	-9.28
C7H8S3	4,5-Tetramethylene-1,3-dithiol-2-thione	29.54	0.45	5.81	-1.64	13.18	-13.73	-0.66	-17.77
S4	Sulfur tetramer	32.70	16.56	10.23	11.39	0.07	-22.87	9.26	13.13
S4	Sulfur, tetramer (open chain)	34.80	14.28	-0.94	35.95	-28.20	-27.28	56.08	40.75
H2S4	Hydrogen tetrasulfide	10.57	4.49	8.01	33.57	-10.91	-7.47	-6.25	-0.01
SiC4H8S4	SiS4 (DANCUQ)	-58.90	4.42	11.89	-	25.28	43.60	-23.88	27.79
S5	Sulfur, pentamer	26.10	6.85	2.57	3.96	20.71	6.65	2.20	5.96
H2S5	Hydrogen pentasulfide	13.84	-8.57	-8.31	0.77	-7.44	-4.36	-7.44	-0.60
S6	Sulfur, hexamer	24.40	0.41	-2.56	1.82	24.29	10.76	-1.94	3.16
Si4C4H12S6	SiS3C (MSISUL10)	-227.00	-2.39	-2.80	-	59.60	109.06	-105.97	93.74
S8	S8	24.00	-11.03	-10.78	-1.54	-5.85	-8.74	-7.09	-0.76
Cl	Chlorine, cation 3P(u)	268.00	-0.20	-2.10	394.08	670.49	272.28	-165.60	-7.34
Cl	Chlorine, cation	328.78	-32.13	-39.53	-36.94	-46.73	-18.56	-45.28	-1.53
Cl	Chlorine, atom	28.99	-0.20	-0.03	0.00	0.00	0.00	-1.04	0.00
Cl	Chloride, anion	-55.90	-3.96	-4.33	11.44	4.67	18.24	1.48	1.21
HCl	Hydrogen chloride	-22.10	1.61	-9.90	-1.82	1.63	-2.51	10.49	6.84
LiCl	Lithium chloride	-46.78	1.83	-7.08	-	-1.19	0.34	-11.27	-6.18
BeCl	Beryllium chloride	14.51	-2.35	-11.85	-	-9.57	-3.68	-10.03	-11.57
CCl	Chloromethylidyne	111.30	-10.98	-9.92	-7.13	-7.79	-11.25	-10.55	-4.75
CHCl	Chloromethylene	80.00	-5.54	-4.06	-2.72	3.16	-2.35	-3.06	0.94
CH3Cl	Methyl chloride	-20.00	3.46	4.94	1.16	5.30	1.03	0.73	-2.52
CH4Cl	CH3ClH(+)	189.00	2.63	-11.96	-8.27	-6.32	1.27	8.00	19.88
C2HCl	Chloroacetylene	51.10	5.85	2.32	-8.34	-4.55	-3.36	3.38	1.44
C2H3Cl	Chloroethylene	8.60	-3.33	-2.76	-2.63	1.10	-2.75	-2.33	-3.69
C2H5Cl	Chloroethane	-26.80	1.27	2.94	0.40	4.71	0.61	0.53	-2.00
C3H5Cl	2-Chloropropene	-5.00	-2.57	-2.34	0.75	3.87	3.41	1.87	1.44
C3H7Cl	1-Chloropropane	-31.60	0.94	2.64	-0.01	4.15	-1.44	0.52	-2.19
C3H7Cl	2-Chloropropane	-34.60	-0.64	0.54	-0.55	4.79	3.24	4.16	2.47
C4H9Cl	1-Chloro-2-methylpropane	-38.10	1.09	3.07	-0.25	5.09	0.46	6.35	3.40
C4H9Cl	2-Chloro-2-methylpropane	-43.00	-2.25	-2.03	-2.07	5.19	8.44	11.90	11.19
C5H11Cl	1-Chloropentane	-41.80	1.11	2.93	0.21	3.51	-4.94	1.26	-1.47
BeC5H5Cl	Be(II)(Cp)Cl (JEFKIO)	-29.90	-1.38	0.32	-	-13.06	27.49	-2.83	-3.16
C6H5Cl	Chlorobenzene	13.01	0.06	0.66	1.13	3.59	1.71	0.61	0.39
C7H7Cl	Benzyl chloride	4.50	2.13	4.96	1.26	6.84	2.33	2.48	-0.24
C8H9Cl	1-Chloro-4-ethylbenzene	-0.90	0.59	1.45	2.05	4.53	2.58	4.17	3.91
C10H7Cl	1-Chloronaphthalene	27.50	2.38	2.89	1.74	7.04	7.03	4.83	4.58
C10H7Cl	2-Chloronaphthalene	32.80	-2.66	-3.06	-3.77	0.99	0.56	-2.08	-2.35
CNCl	Cyanogen chloride	31.60	1.35	0.45	-2.26	-0.03	-6.97	3.78	1.64
C7NH8Cl	3-Chloro-4-methylaniline	4.00	-2.88	-2.45	-6.28	1.64	2.37	3.76	3.47
LiC21N3H27Cl	Li(I)N3Cl (GAJYAR)	-50.60	-11.87	-4.02	-	-13.69	15.97	-65.32	-29.15
ClO	Chlorine oxide	24.19	0.49	4.15	-8.63	-10.57	14.20	-2.67	18.14
HClO	Hypochlorous acid	-17.80	-5.28	-0.01	-3.13	-16.50	-3.98	-5.55	2.12
LiClO	Lithium hypochlorite	-3.40	-29.10	-29.97	-	-36.71	-23.60	-21.26	-17.64
LiH2ClO	LiCl.H2O	-114.80	2.83	-2.60	-	0.13	-10.38	-58.64	-31.23
CClO	Carbonyl chloride (COCl)	-15.00	-1.80	-6.99	-14.38	-3.41	-2.20	4.00	-2.32
C2H3ClO	Acetyl chloride	-58.00	-0.45	-0.14	1.14	4.79	7.29	4.11	2.04
C6H5ClO	3-Chlorophenol	-36.60	4.67	4.85	4.84	8.08	7.30	2.51	2.27
C6H5ClO	4-Chlorophenol	-34.80	3.42	4.05	3.14	6.33	5.41	0.47	0.19
C7H5ClO	2-Chlorobenzaldehyde	-15.10	-0.42	2.48	-2.20	-0.98	0.64	0.82	0.48
C7H5ClO	Benzoyl chloride	-26.10	3.24	4.62	1.42	7.63	10.26	4.97	2.60
NClO	Nitrosyl chloride	12.36	5.30	8.39	-15.38	-7.90	-7.71	-8.58	-16.59
ClO2	Chlorine dioxide	25.00	16.69	14.27	19.15	-23.55	80.87	1.34	110.99
C2H3ClO2	Chloroacetic acid	-104.00	1.58	2.98	0.97	2.51	-2.20	0.87	-1.26
C7H5ClO2	2-Chlorobenzoic acid	-77.70	4.47	5.38	5.35	8.03	7.51	9.53	10.27
C7H5ClO2	3-Chlorobenzoic acid	-81.70	7.29	8.22	5.81	9.31	7.40	9.29	9.08
C7H5ClO2	4-Chlorobenzoic acid	-81.50	6.36	7.03	5.18	8.81	6.78	8.76	8.68
NClO2	Nitryl chloride	2.90	3.79	-0.27	-8.36	-15.90	11.67	21.06	14.37
ClO3	O3Cl	43.10	15.74	-3.77	37.37	-64.10	122.02	-4.34	110.91
ClO4	O4Cl(-)	-81.00	-1.73	8.17	83.47	-47.15	247.46	0.53	319.88
HClO4	HOClO3	1.20	6.80	15.14	15.59	-27.39	222.42	2.43	276.75
LiC8H20ClO4	Li(I)O4Cl (CEJQIR)	-264.70	8.83	1.22	-	33.81	1.19	-50.72	-4.09
LiH10ClO5	Li(+)(H2O)5.Cl	-366.80	-26.02	-16.84	-	-5.94	-58.05	-91.20	-66.06
LiC8H20ClO8	Li(I)O6 (FIVTEK) (corrected for ClO4(-) error i	-278.30	10.90	21.06	-	22.75	239.56	21.07	334.84
ClF	Chlorine fluoride	-12.10	-8.03	-4.64	-2.09	-9.60	1.56	-12.59	20.29
HClF	Hydrogen chloride fluoride, anion	-142.00	7.79	0.79	10.32	5.31	23.62	19.10	15.82
Li2ClF	Lithium chloride fluoride	-180.00	-0.52	-4.49	-	7.35	-3.38	-459.26	-3.25
CH2ClF	Fluorochloromethane	-62.60	4.60	1.80	1.71	5.03	-2.75	-4.91	-5.40
ClOF	OFCl	12.90	-4.35	3.67	7.79	-15.13	42.95	-19.26	82.06
CClOF	Carbonyl fluoride chloride	-102.00	8.51	6.82	10.05	8.37	9.98	9.38	9.74
ClO2F	O2FCl	-8.00	34.64	17.05	22.42	-48.47	178.22	1.48	227.49
ClO2F	FClO2(-)	-60.90	-9.46	-17.87	1.65	-38.37	100.78	-0.98	138.05
ClO3F	Perchloryl fluoride	-5.12	28.67	30.39	30.70	19.63	251.58	10.95	328.37
ClF2	ClF2	-25.00	13.93	16.07	19.59	19.04	39.03	-2.36	77.58
CHClF2	Difluorochloromethane	-115.60	4.36	0.75	2.51	5.87	1.33	-1.15	1.16
NClF2	NClF2	4.40	-2.69	-4.98	-13.58	-15.92	0.75	-7.13	-7.59
ClF3	Chlorine trifluoride	-38.00	6.85	7.09	1.12	15.90	58.19	-3.31	116.69
CClF3	Trifluorochloromethane	-169.20	0.56	-2.45	0.30	-0.08	6.51	4.59	9.56
C2ClF3	Chlorotrifluoroethene	-132.70	4.97	2.29	6.21	7.35	3.85	0.91	1.73
ClF5	Chlorine pentafluoride	-54.00	-5.39	-13.09	6.15	1.01	146.95	3.30	261.68
C2ClF5	Chloropentafluoroethane	-266.30	-1.90	-3.74	0.57	1.55	10.52	15.59	18.58
C6ClF5	Chloropentafluorobenzene	-193.50	-8.28	-10.04	-1.80	1.19	0.63	-8.70	-8.42
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty	-810.68	4.50	4.25	14.79	24.28	40.63	84.72	84.89
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl perfluoroheptylet	-810.70	6.56	3.91	15.15	24.99	40.15	83.06	82.87
NaCl	Sodium chloride, cation	165.20	15.43	-13.39	-	-3.97	-3.56	5.96	1.60
NaCl	Sodium chloride	-43.36	7.38	-6.04	-	3.01	2.95	7.30	-4.14
Na2Cl	Disodium chloride, cation	60.20	14.36	-10.87	-	-5.80	0.14	13.95	-1.04
MgCl	Magnesium chloride	-10.30	5.39	-3.99	-	-22.92	-9.16	-2.72	-12.54
MgHCl	Magnesium hydride chloride	-29.90	-7.13	3.33	-	8.11	5.00	14.70	4.27
MgClF	Magnesium chloride fluoride	-138.10	24.54	22.28	-	19.80	15.59	15.98	10.28
AlCl	Aluminum chloride, cation	206.00	14.77	-11.16	-	-8.47	-26.34	-36.39	-31.75
AlCl	Aluminum chloride	-12.30	3.51	-13.02	-	6.82	-8.55	-0.44	-15.55
AlClO	Aluminum chloride oxide	-83.20	6.76	6.39	-	10.78	16.76	4.61	14.51
AlClF	Aluminum chloride fluoride, cation	66.00	13.15	-1.62	-	8.95	-5.25	-7.93	-2.50
AlClF	AlClF	-117.00	12.15	11.82	-	0.96	-3.54	-3.10	-7.75
AlClF2	Aluminum chloride difluoride	-238.80	-7.59	-3.80	-	4.21	2.60	-4.16	-2.86
SiCl	Silicon chloride	45.30	1.28	-1.50	-	-15.54	-18.03	-13.56	-15.64
SiH3Cl	Chlorosilane	-32.40	3.22	1.16	-	4.77	-5.28	0.82	-11.55
SiC2H7Cl	Chlorodimethylsilane	-69.90	5.53	3.38	-	6.15	-0.11	0.70	-3.17
SiC3H9Cl	Chlorotrimethylsilane	-84.60	5.99	5.65	-	2.98	-0.25	-2.20	-2.85
SiC3H9Cl	SiC3Cl (GUHHAS)	-88.20	9.60	9.25	-	6.58	3.35	1.40	0.76
SiClF4	SiF4Cl, anion	-465.30	-3.75	-6.02	-	0.08	7.96	4.67	17.46
PCl	Phosphorus chloride	25.60	22.26	5.16	-12.87	-6.76	-15.05	-0.04	-8.17
PClO	Phosphorus monoxide monochloride	-64.70	8.07	6.13	-5.19	-11.71	-0.41	-8.05	-10.11
SCl	SCl	41.80	-12.80	-14.09	-25.23	-15.87	-24.90	-17.75	-26.32
CH3SCl	CH3SCl	-10.10	2.65	3.84	-10.72	-1.76	-7.81	0.77	-11.12
C6H5SCl	C6H5SCl	25.30	-3.91	-2.81	-11.95	-2.19	-11.53	-3.19	-16.32
SClO	SOCl	-17.40	-7.67	-11.26	-19.02	-15.28	-21.50	-5.66	-0.48
HSClO3	HOSO2Cl	-133.00	1.35	6.21	-1.02	-2.54	6.79	3.19	148.56
SClF5	SF5Cl	-248.30	5.36	-7.03	18.36	4.83	-1.68	20.08	303.15
Cl2	Chlorine	0.00	4.93	-0.42	-7.28	-11.58	-14.17	-3.00	-10.68
HCl2	Hydrogen dichloride, anion	-100.20	-5.15	-20.52	-7.54	-10.82	5.79	23.48	5.40
Li2Cl2	Lithium chloride, dimer	-141.90	5.89	-10.46	-	-23.31	-1.74	-960.62	1.75
BeCl2	Beryllium dichloride	-86.10	23.09	-3.65	-	-0.39	3.38	-3.14	-3.75
CCl2	Dichloromethylene	57.00	-13.81	-12.77	-4.21	0.43	-8.57	-11.96	0.61
CHCl2	CHCl2(+)	212.00	9.98	-1.04	3.36	-11.00	-2.95	-6.79	14.09
CH2Cl2	Dichloromethane	-22.96	4.75	5.09	1.78	5.80	-2.91	-1.82	-5.09
C2Cl2	Dichloroacetylene	51.00	6.61	-0.06	-11.77	-9.00	-9.43	1.71	-2.43
C2H2Cl2	1,1-Dichloroethylene	0.60	-0.44	-1.92	0.71	2.48	-0.68	-1.01	-0.63
C2H2Cl2	cis-Dichloroethylene	1.00	-0.75	-0.08	-0.38	2.96	-4.34	-1.05	-3.67
C2H2Cl2	trans-1,2-Dichloroethylene	1.10	-1.28	-2.50	-1.73	2.43	-4.57	-2.44	-4.86
C2H2Cl2	trans-Dichloroethylene	1.20	-1.38	-2.60	-1.83	2.33	-4.67	-2.54	-4.96
C2H4Cl2	1,1-Dichloroethane	-30.50	-1.06	-0.48	-1.15	3.94	-0.63	-0.39	-2.07
C2H4Cl2	trans-1,2-Dichloroethane	-30.30	0.38	0.68	-3.37	5.59	-3.55	-0.98	-6.12
C3H6Cl2	1,2-Dichloropropane	-38.90	-1.51	-0.59	-3.72	6.69	0.27	4.34	-0.24
C6H4Cl2	1,2-Dichlorobenzene	7.89	-2.03	-0.31	0.25	3.17	1.25	0.78	0.58
C6H4Cl2	1,3-Dichlorobenzene	6.72	-2.31	-2.58	-0.41	3.40	1.39	0.04	-0.24
C6H4Cl2	1,4-Dichlorobenzene	5.88	-1.54	-1.72	0.19	4.16	2.01	0.69	0.43
BeC4N2H6Cl2	Be(II)Cl2N2 (MECYBC)	-69.80	-1.44	-12.08	-	-51.47	-45.99	-29.89	-33.03
BeC8N2H22Cl2	Be(II)Cl2N2 (VALHAS)	-174.30	-2.83	7.22	-	-80.12	17.20	33.79	27.38
Cl2O	Chlorine monoxide	21.00	-16.11	-12.47	-11.89	-37.26	-1.54	-4.98	10.29
CCl2O	Carbonyl chloride	-52.60	4.74	2.14	2.60	3.50	5.24	2.44	-0.06
BeC4H10Cl2O	Be(II)Cl2 (ETBECL)	-176.50	7.98	3.10	-	-35.18	-12.31	16.79	13.00
Cl2O2	Cl2O2	29.70	-15.04	-13.68	-10.88	-27.42	3.69	7.30	12.02
C2Cl2O2	Oxalyl chloride	-80.25	4.26	3.96	1.71	3.64	11.67	4.09	0.96
BeC8H20Cl2O2	Be(II)Cl2O2 (ETBECL01)	-253.10	-7.27	3.83	-	-52.17	-30.35	41.37	34.12
C3NH5Cl2O2	1,1-Dichloro-1-nitro-propane	-40.20	4.71	5.75	7.46	9.39	17.41	34.83	34.85
Cl2O7	Chlorine heptoxide	65.00	-4.42	12.48	317.54	-90.28	461.54	-7.45	558.68
C2N4Cl2O8	1,1',2,2'-Tetranitro-1,2-dichloroethane	8.60	-8.38	-2.01	-6.86	-7.58	35.20	97.59	93.95
C3N4H2Cl2O8	1,3-Dichloro-1,1,3,3-tetranitropropane	-17.60	3.46	9.05	5.56	9.39	46.22	112.02	108.20
CHCl2F	Fluorodichloromethane	-67.70	2.41	0.59	3.36	5.70	2.45	-4.01	-1.52
CCl2F2	Difluorodichloromethane	-117.50	-2.64	-4.36	3.69	1.42	10.45	-0.42	7.30
C2Cl2F4	1,2-Dichloro 1,1,2,2-tetrafluoroethane	-223.90	1.70	0.13	13.40	14.44	29.88	22.23	32.05
Na2Cl2	Sodium chloride, dimer	-135.34	14.02	22.77	-	2.77	0.83	26.90	0.49
MgCl2	Magnesium dichloride	-93.80	11.54	3.81	-	11.47	5.06	10.81	1.30
MgC8H20Cl2O6	Mg(II)O4Cl2 (CEXWUX10)	-481.00	-7.51	-0.69	-	15.34	-17.80	8.60	1.46
Mg2C18H30Cl2O2	Mg(II)2(Cp)2Cl4O2 (LAKLEO)	-247.90	-15.63	1.65	-	34.62	-27.67	60.63	15.19
AlCl2	AlCl2, cation	115.00	-6.34	-3.25	-	9.33	-10.82	-21.08	3.92
AlCl2	Aluminum dichloride	-67.00	6.92	24.04	-	-1.20	-2.86	14.08	-3.96
AlCl2	Aluminum dichloride, anion	-115.00	-5.78	-14.62	-	-29.98	0.81	6.03	-15.61
AlCl2F	Aluminum dichloride fluoride	-189.00	-3.65	-2.56	-	11.02	2.31	-6.37	-2.37
SiCl2	Silicon dichloride	-40.60	21.34	1.43	-	-8.84	74.13	-4.18	-5.71
SiH2Cl2	Dichlorosilane	-75.30	7.81	3.29	-	5.80	-5.44	2.40	-8.18
SiCH4Cl2	Dichloromethylsilane	-96.00	9.35	4.79	-	7.08	-2.48	3.61	-1.45
SiC2H6Cl2	Dichlorodimethylsilane	-109.50	6.19	3.33	-	1.48	-5.22	-0.92	-1.76
PCl2	Phosphorus dichloride	-21.30	4.74	-7.35	-19.98	-19.05	-26.50	-13.81	-28.76
C2PH5Cl2	PCl2(C2H5)	-66.00	11.77	-2.41	-9.22	-7.84	-5.96	-4.35	-20.51
PCl2O	OPCl2	-70.90	-4.68	-4.84	-29.29	-25.17	-16.06	-34.18	-7.66
CPH3Cl2O	Methylphosphonic dichloride	-133.10	13.57	14.96	7.82	4.26	18.59	2.83	58.55
CPH3Cl2O	Methylphosphonodichloride	-124.10	3.27	5.59	-1.15	-4.79	9.27	-7.64	48.66
C2PH5Cl2O	Ethylphosphonic dichloride	-136.40	11.77	13.37	9.72	6.96	20.47	0.10	54.36
SCl2	Sulfur dichloride	-4.20	2.59	2.31	-18.13	-6.75	-22.06	-4.83	-19.66
SCl2O	Thionyl chloride	-50.80	4.93	4.19	-13.04	3.18	-13.53	8.15	28.61
SCl2O2	Sulfuryl chloride	-86.20	2.89	4.74	7.09	5.25	16.87	7.25	130.78
S2Cl2	ClSSCl	-4.00	-0.76	2.41	-14.37	-3.68	-20.58	-3.23	-16.81
Cl3	Cl3(-)	-72.50	-5.72	-19.78	-55.79	-18.57	-18.37	2.96	-39.90
Li3Cl3	Lithium chloride, trimer	-227.40	9.74	-14.48	-	-46.26	-7.13	-1516.23	-11.06
CHCl3	Chloroform	-24.66	4.74	3.69	2.74	3.76	-4.37	-4.48	-4.31
C2HCl3	Trichloroethylene	-2.00	-1.60	-3.10	-1.59	-0.36	-6.45	-3.75	-4.43
C2H3Cl3	1,1,1-Trichloroethane	-35.50	-0.81	-1.35	1.69	3.55	3.53	1.17	4.00
C2H3Cl3	1,2,2-Trichloroethane	-35.42	1.71	2.59	-0.55	7.70	-1.82	1.83	-2.40
C6H3Cl3	1,2,3-Trichlorobenzene	1.97	-2.79	-0.14	0.56	3.67	2.12	2.30	2.36
C6H3Cl3	1,2,4-Trichlorobenzene	1.16	-3.21	-2.47	-0.35	3.56	1.68	1.08	0.98
C6H3Cl3	1,3,5-Trichlorobenzene	-0.61	-2.68	-3.99	-0.02	4.51	2.70	1.17	1.00
BeC2NH7Cl3	Be(II)Cl3N(-) (FASQUM)	-223.10	3.98	7.52	-	-63.33	3.73	7.91	0.48
C2HCl3O	Trichloroacetaldehyde	-47.00	-1.01	0.54	-2.98	-4.73	-2.58	-5.04	-2.38
CCl3F	Fluorotrichloromethane	-69.00	-1.89	-2.77	5.51	1.64	8.06	-4.89	3.74
C2Cl3F3	1,1',2-Trichloro-1,2,2'-trifluoroethane	-173.70	-1.21	-0.52	12.52	9.29	22.31	17.14	22.83
AlCl3	Aluminum trichloride	-139.72	-1.97	-0.22	-	17.63	-0.59	-9.47	-0.64
AlC3NH9Cl3	Al(III)Cl3N (CMAMAL01)	-189.10	19.29	1.09	-	21.29	36.94	37.49	37.95
SiCl3	Trichlorosilyl	-76.00	-13.92	-3.91	-	-18.18	-8.63	-13.30	-13.02
SiHCl3	Trichlorosilane	-119.30	15.14	6.71	-	6.58	-5.87	5.55	1.42
SiCH3Cl3	Trichloromethylsilane	-131.20	8.21	1.73	-	-1.68	-12.49	-0.85	0.56
PCl3	Phosphorus trichloride (+)	161.30	-9.79	-16.99	-15.19	-18.70	-17.30	-32.57	5.32
PCl3	Phosphorus trichloride	-69.00	5.40	-5.60	-13.85	-19.48	-20.06	-12.41	-27.45
PCl3O	Phosphorus oxychloride	-132.80	3.04	10.97	10.17	-7.40	14.82	-8.28	53.17
SCl3	Sulfur trichloride	8.80	-17.84	-22.58	-63.57	-29.63	-70.84	-12.83	-43.15
SCl3O	SOCl3	-47.50	2.23	-2.27	-33.12	-0.89	-24.86	9.03	44.71
PSCl3	Phosphorus thiochloride	-69.50	1.08	-11.20	13.12	9.27	37.19	-11.00	41.11
CCl4	Carbon tetrachloride	-22.90	1.43	-0.46	2.42	-3.09	-5.26	-9.63	-2.62
C2Cl4	Tetrachloroethylene	-2.70	-3.76	-5.43	-3.88	-5.42	-9.78	-6.67	-5.33
C2H2Cl4	1,1,2,2-Tetrachloroethane	-37.20	1.13	2.85	-0.29	7.05	-2.33	2.27	-0.57
C2H2Cl4	1,2,2,2-Tetrachloroethane	-32.42	-4.43	-2.33	-3.01	0.49	-4.26	-2.63	-2.13
C6H2Cl4	1,2,3,4-Tetrachlorobenzene	-6.07	-0.86	2.63	3.33	6.39	5.37	6.29	6.78
C6H2Cl4	1,2,3,5-Tetrachlorobenzene	-8.34	0.32	1.84	4.20	7.84	6.63	6.75	7.05
C6H2Cl4	1,2,4,5-Tetrachlorobenzene	-7.80	-0.15	1.46	3.64	7.29	5.80	6.03	6.24
C2Cl4O2	Trichloroacetyl chloride	-60.50	-11.76	-8.71	-4.91	-21.54	4.94	2.76	11.50
C6Cl4O2	2,3,5,6-Tetrachloro-1,4-benzoquinone	-44.40	-6.62	-5.71	-6.96	-7.03	5.59	-1.97	-0.35
MgCl4	Mg(II)Cl4(2-) (DUPCOG)	-234.80	3.10	-1.83	-	-8.04	6.86	-7.44	-15.76
Mg2Cl4	Magnesium dichloride, dimer	-228.10	15.26	6.82	-	-3.99	-3.76	19.36	-0.92
AlCl4	Al(III)Cl4(-) (CALZUK)	-275.10	4.03	5.07	-	16.26	24.47	6.82	1.73
Al2C2H6Cl4	Al(III)CCl3 (MALCLD)	-237.90	-3.17	-6.53	-	0.56	-11.85	18.93	1.46
Al2C4N2H12Cl4	Al(III)Cl2N2 (MADALC10)	-281.00	52.36	0.24	-	21.27	31.15	39.48	25.17
SiCl4	Silicon tetrachloride	-158.40	17.44	8.30	-	1.97	-12.52	4.48	10.76
SiC10N2H10Cl4	SiCl4N2 (JEPCOW)	-93.40	-39.60	-22.69	-	-31.89	-11.62	37.38	-0.91
Si2CNH5Cl4	Si2Cl6H2N (GILQEX)	-184.00	0.34	-7.07	-	-17.68	-24.40	5.82	-22.44
PCl4	Phosphorus tetrachloride	-55.90	-3.65	-20.70	-60.77	-47.53	-55.70	-39.14	-48.80
SCl4	Sulfur tetrachloride	-0.70	-7.21	-12.95	-73.85	-19.13	-82.03	15.11	-32.65
SCl4O	SOCl4	-55.70	27.26	27.96	-32.56	26.16	51.49	41.23	142.43
C2HCl5	Pentachloroethane	-33.90	-4.47	0.15	-1.82	0.45	-4.17	-0.94	0.82
C6HCl5	Pentachlorobenzene	-9.56	-2.96	1.25	2.07	4.70	4.50	6.22	7.24
C6HCl5O	Pentachlorophenol	-53.80	-0.28	3.88	1.88	5.41	8.95	8.36	7.37
SiCl5	Silicon pentachloride, anion	-237.20	-6.66	-8.06	-	-17.47	-30.42	-0.26	-19.33
PCl5	Phosphorus pentachloride	-86.10	21.53	-4.46	0.01	-25.51	14.27	-4.56	44.13
SCl5	Sulfur pentachloride	-8.60	7.32	1.52	-75.78	0.67	-23.99	24.23	42.51
Be2Cl6	Be(II)2Cl6(2-) (EQUNUZ)	-357.20	11.33	-0.08	-	-105.82	-31.98	-29.25	-32.88
C2Cl6	Hexachloroethane	-34.50	-5.94	1.38	0.00	-2.02	-1.35	0.46	7.10
C6Cl6	Hexachlorobenzene	-8.60	-8.21	-1.42	-2.09	-0.60	0.66	3.91	5.92
C6H6Cl6	gamma Hexachlorocyclohexane	-70.70	-5.22	3.46	-5.79	18.18	6.33	27.98	18.21
Al2Cl6	Aluminum trichloride dimer	-309.70	-13.14	0.06	-	-1.54	-9.26	13.43	14.39
Si2Cl6	Hexachlorodisilane	-243.50	18.62	15.58	-	13.75	1.88	13.16	30.78
P3N3Cl6	Hexachloro-1,3,5,2,4,6-triazatriphosphorine	-175.90	-12.17	8.58	-47.11	-16.89	-24.71	-20.93	113.21
SCl6	Sulfur hexachloride	21.90	-15.87	-5.65	0.13	-11.63	12.86	5.80	96.39
Si2C2Cl8	Si2Cl6C2 (FAZKUM)	-222.60	-24.69	-6.80	-	-19.25	-40.84	-11.14	-17.27
K	Potassium, cation	121.40	12.74	-12.32	-	-1.75	-1.68	-	-16.04
K	Potassium, atom	21.42	0.00	0.00	-	0.00	0.00	-	0.00
KH	Potassium hydride	29.40	48.41	0.08	-	-3.67	2.82	-	25.67
KCN	Potassium cyanide	19.00	4.25	11.72	-	-0.02	3.48	-	0.49
KHO	Potassium hydroxide	-55.60	4.31	9.28	-	11.24	15.29	-	-1.40
KH3O2	KOH.H2O	-99.90	-22.91	-16.68	-	-16.25	-18.63	-	-37.64
KH4O2	K(+)(H2O)2	-17.10	7.24	3.04	-	-3.23	-12.97	-	-48.60
KH5O3	KOH.2H2O	-156.20	-30.59	-15.67	-	-23.54	-31.50	-	-60.82
KH6O3	K(+)(H2O)3	-80.20	0.81	7.37	-	-8.20	-22.15	-	-70.69
KH8O4	K(+)(H2O)4	-140.70	-6.50	9.84	-	-14.11	-31.90	-	-93.80
KH10O5	K(+)(H2O)5	-198.20	-15.33	4.82	-	-16.79	-42.98	-	-100.77
KCH5O5	KHCO3.2H2O	-296.30	-5.04	-9.98	-	-18.52	-23.66	-	-58.69
KNH4O5	KNO3.2H2O	-199.30	1.70	-5.10	-	-25.55	-24.77	-	-62.32
KH11O6	K(+)(H2O)5.OH	-370.80	-41.00	-0.02	-	-13.27	-37.80	-	-53.40
KH12O6	K(I)(H2O)6(+) (GUGNUR)	-256.10	-21.94	-6.47	-	-20.90	-58.27	-	-122.35
KC12H24O6	K(I)O6(+) (AQEPIV)	-187.20	23.37	10.41	-	3.66	-37.60	-	-31.97
KC16NH28O6	K(I)O6N (YAKWOX)	-240.50	-5.93	-8.88	-	-6.88	-37.02	-	-0.28
KC18N2H36O6	K(I)O6N2(+) (GAZGIX)	-175.10	8.47	-0.55	-	-5.17	-44.71	-	7.76
KC20H31O7	K(I)O7 (LEGXOK)	-289.70	0.74	-18.78	-	4.59	-38.80	-	19.67
KF	Potassium fluoride	-78.10	5.63	3.24	-	10.70	15.17	-	18.07
KH10O5F	K(+)(H2O)5.F	-397.90	-14.56	7.94	-	13.37	-38.35	-	-9.19
KBeF3	Potassium trifluoroberyllate	-331.00	-2.95	-0.01	-	-5.07	-15.17	-	-12.61
KHSO4	KHSO4 (corrected for PW91D error in H2SO4)	-208.40	0.68	-11.02	-	-23.07	-26.25	-	52.59
KC17N3H32SO5	K(I)O5N3 (POZTCK)	-201.80	-0.15	-13.84	-	-8.92	-90.23	-	-41.83
KH5SO6	KHSO4.2H2O (corrected for PW91D error in H2SO4)	-331.00	-13.84	-7.68	-	-35.48	-51.02	-	11.03
KC16H33SO6	K(I)O6S (RUXVAH)	-299.50	6.14	6.89	-	-4.52	-105.32	-	-73.55
KCl	Potassium chloride	-51.18	7.85	-2.17	-	3.87	4.23	-	-1.18
KH10ClO5	K(+)(H2O)5.Cl	-361.90	-31.89	-3.31	-	-11.96	-46.63	-	-76.93
K2	Potassium, dimer	29.57	-3.55	-414.68	-	-2.14	0.08	-	0.87
K2F2	Potassium fluoride, dimer	-206.20	1.99	4.91	-	-0.12	4.11	-	2.36
K2S	Potassium sulfide	-9.90	-5.14	-3.38	-	-27.09	-154.92	-	-180.66
K2SO4	Potassium sulfate	-261.50	33.33	9.08	-	0.92	3.38	-	16.60
K2Cl2	Potassium chloride, dimer	-147.60	14.73	2.08	-	-1.18	-3.85	-	-10.91
Ca	Calcium, dication	460.30	22.59	-53.01	-	-3.77	1.66	-	3.19
Ca	Calcium, cation	185.10	-13.61	-26.18	-	-4.39	-6.98	-	-7.37
Ca	Calcium, atom	42.60	-23.70	-26.97	-	-9.05	-5.89	-	-4.53
CaH	Calcium hydride	54.70	17.21	5.16	-	9.39	9.33	-	3.93
CaC6N6H24	Calcium trisethylenediamine	204.60	41.24	12.03	-	142.96	205.71	-	219.22
CaO	Calcium oxide	10.50	21.09	15.59	-	11.58	10.74	-	2.30
CaHO	Calcium monohydroxide	-46.30	-3.42	-7.68	-	-0.85	-4.08	-	-5.94
CaH2O2	Calcium hydroxide	-146.00	-0.36	12.49	-	5.48	1.69	-	-1.15
CaC16H22O2	Ca(II)(Cp)2O2 (TEYYIF)	-95.70	-16.61	4.28	-	119.25	********	-	229.81
CaC16H24O2	Ca(II)(Cp)2O2 (SEHPEA)	-102.80	-18.91	1.19	-	110.46	238.85	-	225.48
CaC8H10O4	Ca(II)O2 (TASFOI)	-253.40	-31.84	-14.30	-	-36.10	12.54	-	25.84
CaH10O6	Ca(OH)2.(H2O)4	-403.60	-23.11	-9.01	-	-52.49	-53.15	-	1.23
CaH11O6	Ca(++)(H2O)5.OH	-279.10	-13.59	-7.23	-	-63.98	-72.97	-	-14.70
CaH12O6	Ca(II)(H2O)6(2+) (BIHNIQ)	-77.40	-12.58	-9.59	-	-68.13	-81.95	-	-26.53
CaC10H18O6	Ca(II)O6 (BOLTIF)	-403.00	-54.35	-12.78	-	-47.88	32.59	-	60.77
CaC10N2H12O8	Ca(++)(Edta)	-479.30	-40.73	-6.74	-	-1.73	117.59	-	133.58
CaC10N4H14O8	Ca(II)O6N2 (LINYAI)	-412.00	-43.14	-1.30	-	-40.67	37.77	-	116.70
CaC4N2H12O10	Ca(II)O8 (GEBPAE)	-611.40	-43.73	11.28	-	-66.36	-14.27	-	59.01
CaC6H3O12	Calcium hydrogen trisoxalate	-697.20	-30.12	24.59	-	-78.51	23.31	-	21.54
CaC16N2H32O12	Ca(II)O10 (DUJJOH)	-477.10	-29.80	-3.70	-	-47.95	114.88	-	256.87
CaF	Calcium monofluoride	-65.00	1.19	-1.44	-	-3.04	-6.22	-	-7.48
CaH10O5F	Ca(++)(H2O)5.F	-306.60	0.26	18.34	-	-55.92	-62.53	-	-7.42
CaF2	Calcium difluoride	-186.80	18.13	30.65	-	0.97	1.98	-	4.07
CaS	Calcium sulfide	29.50	-28.82	0.05	-	-4.82	-6.61	-	-5.46
CaH4S2	Ca(++)(H2S)2	386.50	-20.75	-0.83	-	-17.44	10.54	-	32.11
CaC22N6H18S2O	Ca(II)N6O (BUKZUC)	25.10	6.54	8.42	-	95.39	170.97	-	151.13
CaCl	Calcium monochloride	-23.40	3.43	-16.42	-	-10.03	-7.79	-	-9.27
CaHClO	Calcium hydroxide fluoride	-129.00	10.76	9.05	-	2.97	0.65	-	-0.16
CaH10ClO5	Ca(++)(H2O)5.Cl	-264.60	-9.71	-5.11	-	-64.56	-65.14	-	-11.00
CaCl2	Calcium dichloride	-112.70	27.32	8.78	-	4.97	3.53	-	4.62
CaH4Cl4O2	Ca(II)Cl4O2(2-) (DILXOL)	-377.70	5.07	-2.73	-	-60.71	-8.45	-	22.86
Ca2C12H28Cl2O1	Ca(II)2O12Cl2(2+) (NADQEP)	-571.60	-116.46	-21.94	-	-204.86	-42.09	-	9.94
Zn	Zinc, dication	665.10	-11.79	-2.66	-	-2.37	64.34	-0.11	55.11
Zn	Zinc, cation	247.80	20.40	-1.40	-	-12.43	-3.55	1.57	-8.17
Zn	Zinc, atom	31.17	-3.14	-0.67	-	-2.33	-1.86	-2.22	-3.65
ZnH	Zinc hydride	54.40	-23.16	-14.65	-	1.07	-6.48	9.48	-13.32
ZnCH3	Methyl zinc, cation	215.10	-17.15	-0.98	-	13.77	9.33	12.26	12.59
ZnC2H5	Ethyl zinc	37.70	10.27	-4.23	-	-3.37	-5.15	3.66	-16.85
ZnC2H6	Dimethyl zinc	12.67	-0.89	2.52	-	-4.49	7.14	-4.13	7.18
ZnC4H10	Diethyl zinc	13.30	-7.83	-4.27	-	-7.73	0.81	-13.15	-0.37
ZnC4H12	Zn(II)C4(2-) (LTMEZN)	109.30	-17.44	1.67	-	-77.59	-18.21	-132.15	-15.92
ZnC6H14	Di-n-propyl zinc	-2.90	-1.71	1.30	-	1.39	5.27	-5.49	7.39
ZnC8H18	Di-n-butyl zinc	-11.90	-3.49	0.23	-	0.19	0.66	-5.78	7.11
ZnC10H22	Di-t-butyl zinc	-28.85	-1.00	2.77	-	6.59	23.76	31.73	46.34
ZnN4H12	Zn(II)N4(2+) (FUZCUY)	293.80	-0.77	4.29	-	-16.42	8.55	-1.94	28.15
ZnC6N6H24	Zn(II)(En)3	266.50	5.04	6.35	-	17.05	22.28	14.28	65.37
ZnC6N6H24	Zn(II)N6(2+) (CIBKIH)	270.10	1.18	2.52	-	13.35	18.49	10.07	61.23
ZnC12N6H30	Zn[(C6H9)(NH2)3]2(++)	255.60	2.51	-7.36	-	35.61	25.31	36.88	88.97
ZnC16N5H11O4	ZnN3O2	-76.00	0.78	8.27	-	57.66	105.12	8.15	35.57
ZnC10H16O5	Zn(II)O5 (ACACZM01)	-262.10	-1.23	-14.99	-	97.36	108.91	-0.66	41.25
ZnH10O6	Zn(OH)2.(H2O)4	-329.10	-16.27	-1.46	-	65.10	55.30	-17.28	-1.48
ZnH11O6	Zn(II)(H2O)5.OH	-196.20	-6.65	-5.82	-	73.99	48.09	-48.28	-11.15
ZnH12O6	Zn(II)(H2O)6	22.80	11.53	2.85	-	98.20	54.47	-77.74	-24.24
ZnH12O6	Zn(II)O6(2+) (ZNAQBS)	25.20	8.76	1.05	-	96.25	52.04	-79.10	-25.63
ZnC4H10O6	Zn(II)O6 (ZNAQAC02)	-333.70	0.68	-7.68	-	78.35	82.05	7.04	33.90
ZnC10N2H12O8	Zinc(II) (EDTA)	-408.30	13.45	-22.90	-	67.87	110.49	87.72	117.98
ZnC6H3O12	H3Zn(Ox)3	-618.90	44.47	30.20	-	111.77	126.24	25.10	49.53
ZnSi2C8H22	Zn(CH2SiMe3)2	-79.00	0.15	0.93	-	-10.47	15.75	-10.35	11.48
ZnSi4C12N2H36	Zn[N(SiMe3)2]2	-212.00	0.05	-0.93	-	-15.88	43.11	17.88	32.47
ZnS	Zinc sulfide	48.30	2.67	11.06	-	3.18	30.04	-3.63	30.71
ZnC4N2H12S2	Zn(II)S2N2 (XUSTAG)	-35.50	6.16	-1.24	-	-18.98	33.18	-35.55	44.21
ZnC4N2H6S2O5	Zn(II)O3S2 (GAYZIP)	-241.10	26.22	9.22	-	66.89	83.50	21.32	72.78
ZnC3H9S3	[Zn(CH3S)3](-)	-87.30	7.11	6.65	-	-39.89	30.38	-86.85	31.66
ZnC4H12S4	[Zn(CH3S)4](=)	-52.70	-2.11	-4.20	-	-76.84	13.67	-99.15	27.74
ZnC12H22S4O2	Zn(II)S4O2 (TEDVIH)	-103.20	17.27	-3.37	-	39.94	61.34	1.22	29.15
ZnC6NH14ClO3	Zn(II)O3NCl (CEAMZN)	-171.20	0.85	-2.41	-	37.82	37.58	24.20	25.97
ZnCl2	Zinc dichloride, cation	207.70	3.30	-158.61	-	-11.18	4.66	-17.63	22.60
ZnCl2	Zinc dichloride	-63.60	14.97	12.08	-	10.77	9.02	0.26	14.89
ZnC4N2H6Cl2	Zn(II)N2Cl2 (ZNACET)	-36.70	-18.65	-19.20	-	-19.91	-0.19	-28.13	4.56
ZnC5N2H14Cl2	Zn(II)N2Cl2 (CAHGEX)	-118.90	7.07	4.89	-	2.14	19.25	12.41	49.19
ZnH4Cl2O2	Zn(II)O2Cl2 (DUCNEU)	-191.50	8.12	-2.39	-	21.56	20.66	-31.86	2.25
ZnC4N3H9SCl2	Zn(II)SNCl2 (CATSZN)	-53.10	5.87	1.48	-	12.51	34.87	-2.71	34.00
ZnC2N4H8S2Cl2	Zn(II)S2Cl2 (CLSTUZ)	-90.70	7.81	10.67	-	-0.51	12.93	-10.02	62.73
ZnCl4	Zn(II)Cl4(2-) (ABDZNC20)	-184.80	10.77	-2.76	-	-29.77	10.16	-22.67	2.94
Zn2C12N4H24S8	Zn2[S2C-NMe2]4	-45.70	51.52	39.51	-	-21.41	122.46	-120.02	175.17
Ga	Gallium, trication	1390.20	-3.88	-6.05	-	-2.79	-6.22	-	-24.37
Ga	Gallium, dication	680.50	-4.74	-2.00	-	18.43	17.60	-	32.61
Ga	Gallium, cation	202.17	-25.08	1.71	-	-18.04	-7.55	-	1.00
Ga	Gallium, atom	65.40	-4.60	-5.94	-	-24.79	-67.35	-	-11.38
Ga	Gallium, anion	57.00	17.37	2.61	-	-14.40	-110.11	-	34.46
GaH	Gallium hydride	52.70	-9.03	-5.94	-	14.84	-49.83	-	1.85
GaC3H9	Trimethyl gallium	-8.60	-4.51	4.40	-	32.42	36.36	-	36.35
GaC6H15	Triethylgallium	-14.70	-9.30	-9.24	-	-22.82	15.46	-	-8.02
GaC12H18	Ga(III)(C6)(+) (CUTTUG)	126.50	16.86	4.19	-	-56.82	-0.96	-	14.15
GaC12H27	Tributylgallium	-53.00	-0.70	1.02	-	-20.61	-0.10	-	-20.55
GaO	Gallium oxide	16.80	17.57	-0.39	-	9.85	8.35	-	13.11
GaHO	Gallium hydroxide	-27.40	-23.79	-22.57	-	-4.60	10.21	-	-3.93
GaC9H11O2	Ga(III)O2C2 (BEZHAP)	-83.40	11.09	12.73	-	6.56	65.60	-	7.70
GaH3O3	Ga(OH)3	-157.00	12.29	21.79	-	29.47	83.59	-	79.65
GaC3H9O3	Trimethoxy gallium	-144.60	20.56	8.47	-	-23.48	69.64	-	22.19
GaC15H21O6	Ga(III)O6 (ACACGA)	-326.10	-7.94	-12.64	-	-105.69	73.17	-	-81.09
GaC18H12O6	Ga(III)(ortho-C6H4O2)3(3-)	-160.70	-5.21	-17.43	-	-105.99	51.79	-	-89.21
GaC10N2H12O8	Gallium (III) EDTA	-442.90	17.39	-5.13	-	-100.16	58.09	-	-60.96
GaC10N2H15O9	Ga(III)(EDTA) (EDTAGA01)	-430.00	4.55	-4.96	-	-113.84	37.45	-	-73.13
GaC6O12	Ga(III)O6(3-) (COKFIR)	-546.10	14.76	-5.01	-	-111.59	56.23	-	-63.56
GaF	Gallium fluoride	-60.21	-8.79	0.79	-	14.04	20.05	-	9.24
GaC2H6F2	Ga(III)C2F2(-) (CUPQUZ)	-210.70	-12.50	3.21	-	-6.66	72.86	-	41.50
GaC2NH6F2	[Ga(III)F2.(Me2N)](+)	60.10	-0.57	2.08	-	-18.28	57.77	-	48.57
GaF3	Gallium trifluoride	-203.90	9.95	15.08	-	2.96	86.98	-	108.80
GaF6	Ga(III)F6(3-) (BUYFOQ01)	-258.40	-33.61	-12.35	-	-138.91	174.35	-	68.37
GaC3H9SO2	Ga(CH3O)2(CH3S)	-115.20	10.76	5.40	-	1.54	54.85	-	24.03
GaH2SF2	[Ga(III)F2](+).H2S	53.50	-10.32	1.06	-	17.87	57.38	-	75.80
GaC15N3H30S6	Ga(III)S6 (EDTCGA01)	-71.20	8.70	4.74	-	88.99	30.98	-	-2.37
GaCl	Gallium chloride	-19.10	2.88	-5.34	-	-2.09	-10.88	-	-20.34
GaC5N2H15Cl2	Ga(III)CNCl2 (AFAJUM)	-103.50	-1.48	-4.88	-	-15.25	18.37	-	7.84
GaC10N2H23Cl2	Ga(III)N2Cl2 (ABISOT)	-129.40	2.12	-8.19	-	-66.79	19.41	-	-28.79
GaCl3	Gallium trichloride	-107.00	15.83	2.92	-	27.35	12.38	-	50.83
GaNH3Cl3	Gallium trichloride - ammonia complex	-150.10	19.47	14.28	-	21.96	10.89	-	22.04
GaCl4	Ga(III)Cl4(-) (AMIFIL)	-230.50	3.82	-5.71	-	2.12	0.16	-	7.06
Ga2	Gallium, dimer	104.80	-14.31	-3.18	-	-23.35	-128.39	-	-22.20
Ga2C14N4H26	Ga(III)2N4C4 (DMPZGA)	-17.70	1.65	-3.65	-	-52.54	74.27	-	-124.41
Ga2C10N2H24O2	Ga(III)2N2O2C4 (BARNEO)	-93.10	-7.60	4.84	-	-57.29	59.95	-	-88.27
Ga2S	Ga2S	5.00	25.79	8.86	-	35.21	-16.05	-	2.30
Ga2Cl6	Gallium trichloride, dimer	-233.10	16.81	0.13	-	-18.82	-6.22	-	0.95
Ge	Germanium, atom	89.50	0.00	0.00	-	-27.71	0.00	-	0.00
GeH4	Germane	21.70	3.43	-4.35	-	10.36	7.32	-	-8.25
GeC	Germanium carbide	151.00	30.48	9.89	-	27.56	52.56	-	78.31
GeC3H9	Trimethylgermanium, cation	165.00	8.64	-15.19	-	11.41	15.44	-	-2.36
GeC3H9	Trimethylgermanium	2.20	-7.75	6.76	-	-15.88	-5.51	-	-5.63
GeC4H12	Tetramethylgermanium	-32.00	6.41	9.18	-	-2.32	5.77	-	-0.81
GeC7H18	t-Butyltrimethylgermane	-55.70	8.12	15.16	-	4.60	9.64	-	16.60
GeC8H20	Tetraethylgermanium	-38.60	-12.38	-2.46	-	-17.13	-21.85	-	-18.72
GeC12H28	Tetrapropylgermanium	-54.20	-17.43	-7.77	-	-23.25	-33.19	-	-21.40
GeC24H20	Tetraphenylgermanium	106.50	-8.64	-13.34	-	4.41	-15.46	-	-21.59
GeC26H20	Triphenyl phenylethynyl germanium	138.40	20.07	6.25	-	21.13	-0.88	-	-20.68
GeC28H28	Tetrabenzyl germanium	92.80	-35.42	-24.06	-	-18.86	-30.21	-	-12.38
GeC5NH15	Dimethylaminetrimethylgermane	-29.10	8.05	7.38	-	-12.56	1.12	-	-3.36
GeO	Germanium oxide	-11.04	21.66	4.20	-	4.97	20.11	-	11.67
GeC5H14O	Ethoxytrimethylgermane	-87.80	11.73	11.37	-	-3.55	-2.29	-	-0.54
GeC4H12O4	Tetramethoxygermanium	-192.10	-10.86	-9.92	-	-53.81	-60.57	-	-41.46
GeC8H20O4	Tetraethoxygermanium	-230.80	-6.36	-4.42	-	-33.40	-48.48	-	-23.46
GeC15H21O6	GeO6(+) (ACACGE)	-168.70	-51.21	-14.33	-	-13.73	-33.31	-	0.39
GeF	Germanium fluoride	-8.00	-8.66	-8.93	-	4.39	-13.39	-	-8.58
GeC6NH12O3F	GeNO3F (GAQMEQ)	-215.30	-6.19	-5.27	-	-30.57	-36.71	-	-7.23
GeC12H8O4F	GeN4F(-) (BEGLII)	-278.10	-0.33	8.49	-	-23.07	-16.27	-	5.78
GeF2	Germanium difluoride	-121.00	13.55	-6.63	-	13.42	0.44	-	-2.85
GeC14N2H24O2F2	GeC2O2F2 (LIBZAX)	-270.00	11.82	3.94	-	18.96	11.29	-	41.59
GeF4	Germanium tetrafluoride	-284.40	-0.45	0.66	-	-5.85	21.04	-	10.14
GeC10N2H10F4	GeF4N2 (HUMCOH)	-252.30	21.09	16.20	-	26.71	32.12	-	52.07
GeF6	GeF6(2-) (IWOQOA)	-436.30	63.07	1.37	-	19.19	57.34	-	54.29
GeC3F11	GeC3F2(-) (FEXFUJ)	-684.00	23.42	-18.30	-	29.19	-18.70	-	17.37
GeC6N2H6S2	GeC2S2 (ASOWAG)	76.50	-4.46	-11.87	-	7.13	9.78	-	1.42
GeCl	Germanium chloride	37.10	-18.33	-16.34	-	-8.40	-17.23	-	-19.51
GeC3H9Cl	Trimethylchlorogermane	-63.80	10.95	8.56	-	3.65	5.11	-	1.70
GeC12H8ClO4	GeO4Cl(-) (CLDXGE)	-237.60	-4.74	4.75	-	-29.48	-26.94	-	-3.64
GeC12H8S2ClO2	GeS2O2Cl(-) (CUTKOR)	-155.90	-13.99	-15.08	-	-0.90	8.66	-	14.17
GeCl2	GeCl2 (DIOXGC)	-58.10	9.84	10.98	-	-0.41	12.77	-	5.99
GeCl2	Germanium dichloride	-42.00	-5.62	-3.82	-	10.20	-1.98	-	-8.47
GeC4H8S3Cl2	GeCl2S2 (CTTGER)	-89.10	9.22	9.02	-	12.53	10.29	-	14.74
GeCl3	GeCl3(-) (FASSUO)	-165.20	-3.48	4.73	-	-14.45	-3.86	-	2.73
GeC3H5Cl3O2	GeCCl3 (BOSBIU01)	-201.80	2.24	6.54	-	1.73	-14.17	-	6.21
GeCl4	Germanium tetrachloride, cation	156.80	5.79	-0.20	-	-18.95	5.60	-	34.76
GeCl4	Germanium tetrachloride	-118.50	6.68	-2.10	-	-9.18	-20.20	-	-7.27
Ge2	Germanium, dimer	113.10	40.59	15.54	-	-17.82	-30.77	-	84.45
Ge2H6	Digermane	38.80	-0.84	-9.69	-	6.78	0.32	-	8.11
Ge2C6H18	Hexamethyl digermane	-41.10	2.37	11.53	-	-10.79	-0.22	-	17.12
Ge2C12H30	Hexaethyl digermane	-60.30	-15.52	2.88	-	-21.15	-30.68	-	5.55
Ge2C36H30	Hexaphenyldigermane	156.70	-20.58	-16.88	-	2.99	-11.09	-	4.25
Ge2C6H18O	Bis(trimethylgermanium) oxide	-127.00	23.57	25.90	-	4.43	16.19	-	8.89
Ge2C36H30O	(C6H5)3Ge-O-Ge(c6h5)3	61.90	13.77	15.43	-	38.51	-1.94	-	-8.84
Ge2C4H4Cl4	Ge2C4Cl4 (CGECHD10)	-82.00	6.47	-15.68	-	-9.58	-30.69	-	-34.43
Ge3H8	Trigermane	54.20	-6.14	-14.57	-	4.20	-12.48	-	21.03
Ge3C3H6Cl6	Ge3C3Cl6 (FITGOF)	-217.20	25.76	5.00	-	6.83	-22.11	-	-8.61
As	Arsenic, dication	731.30	-30.30	-28.28	-	-23.28	-58.48	-	-20.32
As	Arsenic, cation	298.64	18.67	-7.73	-	3.43	-11.57	-	24.58
As	Arsenic, atom	72.30	0.00	0.00	-	-1.61	0.00	-	0.00
AsH3	Arsine	15.88	-20.60	-4.50	-	-3.21	-12.87	-	-11.64
C3AsH9	Trimethylarsine	2.80	8.09	2.34	-	-17.70	-2.17	-	-22.64
C4AsH12	As(V)C4(+) (MASINC10)	135.10	13.14	10.87	-	7.91	14.84	-	39.01
C6AsH15	Triethylarsine (DFT)	-16.20	22.89	14.31	-	-4.23	-5.92	-	-15.89
C18AsH15	Triphenylarsine	97.60	12.53	1.56	-	10.45	-7.75	-	-12.48
AsN	Arsenic nitride	80.60	-1.60	6.07	-	24.06	56.69	-	37.05
AsNH4	AsH2-NH2	30.20	-19.26	-4.60	-	-20.75	-21.38	-	-18.02
C3AsNH6	As(III)C3 (CNMARS)	45.00	-8.73	-9.97	-	-21.27	-17.76	-	-33.72
C3AsH9O	As(V)C3O (ASOXCA)	-30.80	4.06	23.89	-	-7.04	20.90	-	56.12
AsH3O3	As(OH)3	-130.60	-8.56	-12.81	-	-36.12	-27.60	-	-27.59
C3AsH9O3	Trimethyl arsenite	-131.10	18.28	6.10	-	-10.89	-12.36	-	-18.76
C6AsH7O3	As(V)O3C (ARSACP)	-79.90	-7.87	3.60	-	-23.19	-1.24	-	43.83
C6AsH15O3	Triethyl arsenite	-156.80	19.19	7.43	-	1.54	-4.68	-	-7.86
C9AsH21O3	Tri-n-propyl arsenite	-173.70	20.50	10.23	-	2.54	-4.95	-	-5.47
AsH2O4	As(V)O4(-) (DAYQAV)	-194.70	-14.70	1.82	-	-32.87	12.83	-	62.15
C4AsH9O5	As(V)O5 (HTOASP)	-195.10	8.72	-6.19	-	-36.84	-43.06	-	13.48
AsF3	Arsenic trifluoride	-187.80	18.71	17.24	-	-2.40	24.91	-	-11.10
AsF5	Arsenic pentafluoride	-295.60	-2.89	-11.85	-	7.77	15.53	-	9.45
AsF6	As(V)F6(-) (BONMOG)	-447.60	-5.71	3.27	-	20.12	35.03	-	36.02
AsS	Arsenic sulfide	48.50	-18.83	10.32	-	-3.82	21.95	-	-5.42
C4AsN2H10Cl	As(III)N2Cl (LEWVIS)	-3.80	9.62	0.57	-	-29.33	-12.49	-	-14.32
AsCl3	Arsenic trichloride	-62.50	13.53	-6.95	-	-7.71	-22.61	-	-2.09
C3AsNH9Cl3	As(III)NCl3 (ASCTMA)	-83.80	8.96	7.12	-	6.88	-10.70	-	17.88
AsCl5	Arsenic pentachloride	-65.10	3.04	-0.15	-	-9.00	-8.68	-	54.79
As2	Arsenic, dimer	53.11	-1.26	-4.95	-	-7.46	4.23	-	-16.11
C2As2H6	AsAsC (ARSMET)	32.10	6.73	6.09	-	-1.77	9.44	-	-15.70
As2O2F8	As(V)F4O2(2-) (PYDFAS)	-627.60	-16.57	-0.04	-	10.95	16.20	-	116.39
C4As2F12	As(III)2C4 (HIRCIU)	-624.10	-11.55	3.12	-	127.93	45.75	-	131.85
C4As2H12S2	As(V)(III)C4S2 (DMSARS)	-9.40	1.66	17.87	-	26.42	36.38	-	54.00
As3	Arsenic, trimer	62.48	-4.72	4.32	-	-5.82	4.18	-	4.06
C5As3H9S3	As(III)S2C (MARSTA)	4.90	-9.41	-19.16	-	28.77	0.66	-	15.83
As4	Arsenic, tetramer	34.39	2.97	17.76	-	0.05	1.73	-	13.20
C2As4H4O4	As(III)O2C (ASOXAD)	-118.00	-26.15	-12.26	-	-44.86	-48.52	-	-34.01
As4O6	As4O6	-254.00	-29.18	2.47	-	-33.89	-44.97	-	-20.96
C5As5H15	As(III)As2C (ASMETH)	19.70	-38.05	-23.22	-	-1.12	-14.95	-	-46.74
Se	Selenium, cation	276.49	-32.56	-31.01	-	-21.52	-53.54	-	-29.72
Se	Selenium, atom	54.30	0.00	0.00	-	0.00	0.00	-	0.00
H2Se	Hydrogen selenide	3.80	-11.27	-6.61	-	18.93	22.55	-	11.40
C4H10Se	Diethylselenium	-21.90	-3.21	8.18	-	-16.62	8.94	-	0.56
NH3Se	SeH-NH2	20.40	-14.66	4.02	-	-16.61	2.41	-	-9.87
SeO2	Selenium dioxide	-28.70	-6.99	13.73	-	-1.17	9.28	-	-4.51
SeF4	Selenium tetrafluoride	-191.20	-16.96	3.93	-	-22.99	11.84	-	-126.35
SeF6	Selenium hexafluoride	-255.50	9.05	-1.06	-	-11.27	-7.92	-	-8.70
SiSe	Silicon selenide	48.50	2.60	-0.67	-	13.54	29.34	-	14.71
SeCl2	Selenium dichloride	-8.00	-2.50	-6.24	-	-30.02	-34.20	-	-31.71
ZnSe	Zinc selenide	56.70	-36.69	0.78	-	-2.16	21.68	-	29.45
AsSe	Arsenic selenide	49.50	10.19	-0.05	-	7.79	5.28	-	9.54
CSe2	Carbon diselenide	51.00	6.18	-4.08	-	13.76	17.27	-	5.34
C12H10Se2	(C6H5)-Se-Se-(C6H5)	56.72	1.69	-4.73	-	-24.54	10.22	-	3.22
C14H14Se2	C6H5-CH2-Se-Se-CH2-C6H5	52.20	-14.98	-6.95	-	-50.20	-4.36	-	-3.11
Se3	Selenium, trimer	42.10	2.79	0.55	-	-76.17	-18.46	-	-5.63
Se4Cl16	Se4Cl16	-184.20	4.55	0.92	-	-299.99	-318.48	-	-361.81
Br	Bromine, cation (Br(+))	273.18	5.42	12.79	-	11.43	11.56	-8.44	28.65
Br	Bromine, atom	26.74	-2.62	-1.21	-	0.00	0.00	-0.46	0.00
Br	Bromide, anion	-52.30	-5.59	-2.83	-	-3.94	31.89	1.44	14.80
HBr	Hydrogen bromide, cation	261.10	-24.00	-24.37	-	13.56	-12.60	-15.20	16.48
HBr	Hydrogen bromide	-8.71	4.63	-7.02	-	14.02	-1.80	11.48	12.35
LiBr	Lithium bromide	-36.80	1.46	-1.34	-	-17.15	5.77	-30.08	2.51
BeBr	Beryllium bromide	28.70	2.30	-9.01	-	-6.71	-1.30	-13.47	-1.15
CH3Br	Bromomethane	-9.10	1.64	3.45	-	7.10	2.90	1.13	-1.27
C2H3Br	Bromoethylene	18.71	-1.82	-1.38	-	5.05	-0.78	-2.49	-2.92
C2H5Br	Bromoethane	-15.20	1.22	2.17	-	3.81	2.05	-0.18	-1.86
C3H5Br	3-Bromopropene	10.90	0.18	0.31	-	4.32	1.46	-0.71	-2.10
C3H7Br	1-Bromopropane	-20.50	1.44	2.30	-	3.77	0.52	0.32	-1.54
C3H7Br	2-Bromopropane	-23.50	2.19	1.62	-	2.67	5.55	3.74	2.80
C6H5Br	Bromobenzene	25.20	0.99	0.45	-	5.77	1.48	-2.04	-1.37
C10H7Br	1-Bromonaphthalene	41.66	2.58	0.99	-	7.50	5.19	0.42	0.97
C10H7Br	2-Bromonaphthalene	41.97	1.28	-0.22	-	6.12	3.35	-1.72	-1.11
C12H25Br	1-Bromo-dodecane	-64.50	-0.33	1.39	-	-1.10	-17.20	1.80	-0.08
C16H33Br	1-Bromo-hexadecane	-83.70	-1.54	0.58	-	-3.64	-25.44	2.10	0.22
CNBr	Cyanogen bromide	43.30	-3.04	-8.24	-	10.32	-10.85	-3.11	-3.31
C2N2H3Br	3-Bromo-3-methyldiazirine	69.60	20.52	9.62	-	18.05	14.14	-2.05	-3.37
LiC15N3H15Br	Li(I)N3Br (JEPROL)	5.90	3.30	-1.27	-	-23.70	22.77	-80.81	-27.54
LiC21N3H27Br	Li(I)N3Br (GAJYEV)	-41.90	-12.67	-14.97	-	-29.83	23.17	-80.33	-27.44
C14N7H21Br	(MeCN)7.Br(-)	7.00	-0.72	23.79	-	24.28	51.05	48.52	58.98
BrO	Bromine oxide	30.06	2.39	-0.30	-	-15.94	-0.70	-5.04	-0.57
HBrO	Hypobromous acid	-20.00	1.11	-1.56	-	-13.95	-4.73	-4.04	-2.74
C2H3BrO	Acetyl bromide	-45.60	0.47	1.03	-	2.03	11.23	2.90	2.33
C7H5BrO	Benzoyl bromide	-11.60	2.59	3.73	-	3.04	12.13	1.06	0.58
NBrO	Nitrosyl bromide	19.63	6.07	-19.72	-	-13.04	1.64	-11.65	-17.79
LiC8H20BrO4	Li(I)O4Br (CESJUF)	-254.70	11.25	5.92	-	9.16	6.69	-68.24	-2.19
LiH10BrO5	Li(+)(H2O)5.Br	-359.00	-18.02	-7.39	-	-15.98	-44.12	-106.77	-61.38
BrF	Bromine fluoride	-14.00	-10.18	-11.94	-	-7.25	6.78	-12.01	8.18
CHBrF2	Bromodifluoromethane	-101.60	4.17	5.82	-	2.20	4.71	-3.53	0.43
C2H3BrF2	1-Bromo-1,1-difluoroethane	-113.36	-0.31	3.36	-	3.14	15.97	6.34	11.73
BrF3	Bromine trifluoride	-61.10	6.96	-7.58	-	13.97	82.57	14.02	83.96
CBrF3	Bromotrifluoromethane	-155.10	0.53	4.90	-	-2.78	10.49	1.07	8.47
C2H2BrF3	1-Bromo-2,2,2-trifluoroethane	-166.00	2.39	0.46	-	6.73	3.93	13.01	10.90
BrF5	Bromine pentafluoride	-102.50	25.96	21.17	-	26.63	183.61	25.59	207.34
C6BrF5	Bromopentafluorobenzene	-191.30	3.23	1.93	-	15.17	11.44	-2.70	-0.80
NaBr	Sodium bromide	-34.20	-2.21	-3.38	-	-3.43	8.00	4.41	2.41
MgBr	Magnesium bromide	-8.40	49.03	5.68	-	-4.31	2.38	3.01	0.80
MgC10H25BrO2	Mg(II)CBrO2 (EMGBRE10)	-192.60	-7.62	-6.92	-	-7.60	-23.93	18.67	-2.53
SiBr	Silicon bromide	50.00	18.83	4.36	-	-7.96	-2.63	1.67	7.99
SiH3Br	Bromosilane	-15.30	-2.05	-2.38	-	-0.73	-5.83	4.16	-2.75
SiC3H9Br	Trimethylbromosilane	-70.00	4.71	5.38	-	1.23	3.51	2.21	7.60
Si4C9H21Br	SiC3Br (BRMSAD)	-140.10	-0.87	-14.78	-	-36.61	-17.65	-67.37	-39.77
PBr	Phosphorus bromide	43.00	3.16	-6.86	-	-5.84	-13.81	-3.28	-11.20
BrCl	Bromine chloride, cation	260.00	-6.12	-9.44	-	-12.38	-14.48	-19.92	5.09
BrCl	Bromine chloride	3.50	5.86	1.28	-	-6.70	-14.13	-3.54	-12.99
CH2BrCl	Bromochloromethane	-4.80	-3.12	0.04	-	-0.17	-7.81	-7.36	-11.57
C2H4BrCl	1-Bromo-1-chloroethane	-19.40	0.52	2.95	-	3.46	1.84	0.94	-1.83
C9NH5BrClO	5-Chloro-8-bromo-8-hydroxyquinoline	-3.47	3.81	4.47	-	8.34	13.20	-2.44	-2.18
CBrCl3	Trichlorobromomethane	-9.30	0.01	5.76	-	-4.79	-5.41	-8.51	-5.83
KBr	Potassium bromide	-43.04	6.24	-1.30	-	-0.14	8.79	-	5.52
KH10BrO5	K(+)(H2O)5.Br	-351.90	-22.23	0.27	-	-20.27	-38.48	-	-71.52
CaHBrO	Calcium hydroxide bromide	-111.00	0.03	-0.04	-	-6.32	-7.21	-	-8.28
CaH10BrO5	Ca(++)(H2O)5.Br	-253.40	-11.95	-3.97	-	-65.42	-64.52	-	-10.83
ZnC12N4H30Br	Zn(II)N4Br(+) (DAEAZN)	68.30	-9.33	-5.75	-	31.29	73.05	101.25	154.29
GaBr	Gallium bromide	-11.70	16.04	5.09	-	-19.86	-18.28	-	-2.61
GeBr	Germanium bromide	56.30	-20.38	-13.84	-	-13.02	-12.79	-	-13.20
GeC3H9Br	Trimethylbromogermane	-53.10	14.68	16.26	-	5.28	12.03	-	14.82
GeC6NH12BrO3	GeO3Br (BUWCUR)	-162.90	-10.30	-5.94	-	-33.25	-36.79	-	-1.16
GeC12H8BrO4	GeO4Br(-) (CUTLAE)	-226.60	1.37	10.92	-	-32.48	-19.40	-	8.47
C12AsH10Br	As(III)C2Br (BROPAR)	55.00	5.44	-0.82	-	5.65	-9.63	-	-3.82
C6H15SeBr	Et3SeBr	-30.10	6.91	1.72	-	-39.06	2.13	-	-31.18
Br2	Bromine, cation (Br2(+))	253.50	-5.02	-7.03	-	9.49	-7.73	-9.96	12.53
Br2	Bromine	7.40	1.07	-4.90	-	-2.48	-12.68	-0.74	-9.08
Li2Br2	Lithium bromide, dimer	-119.70	7.16	9.80	-	-16.29	-1.99	-1021.57	1.45
BeBr2	Beryllium dibromide	-54.80	19.79	-3.24	-	1.33	1.30	-15.18	11.77
CH2Br2	Dibromomethane	-3.53	4.32	6.33	-	11.38	2.50	3.22	-1.59
C2H4Br2	1,1-Dibromoethane	-9.80	2.09	2.34	-	5.16	4.18	2.92	-0.56
C4H8Br2	1,4-Dibromobutane	-20.55	1.37	1.11	-	5.77	-1.49	0.98	-2.89
Li2C12N4H32Br2	Li(I)2Br2N4 (SAJVEE01)	-178.60	0.98	0.75	-	-16.67	39.31	-1072.18	-432.79
CBr2O	Carbonyl bromide	-20.10	-7.35	-5.62	-	-5.26	2.22	-8.88	-11.54
BeC8H20Br2O2	Be(II)O2Br2 (QQQDPY01)	-224.40	9.60	6.03	-	-53.17	-19.64	31.13	51.31
Li2C12H24Br2O4	Li(I)2Br2O4 (DECXEO01)	-388.50	-10.21	-1.63	-	-4.39	42.45	-979.82	-434.23
C2Br2F4	1,2-Dibromotetrafluoroethane	-189.00	-4.27	4.51	-	-4.46	23.67	7.01	16.70
Na2Br2	Sodium bromide, dimer	-116.24	-5.06	1.67	-	0.74	-2.42	16.95	1.24
MgBr2	Magnesium dibromide	-72.40	21.93	3.55	-	21.03	9.32	8.17	9.53
MgC8H20Br2O2	Mg(II)O2Br2 (MGBEET)	-238.20	6.11	-6.57	-	28.65	-9.11	27.87	12.46
MgC10H22Br2O5	Mg(II)O5Br2 (GUPJAC)	-329.40	-3.16	-15.58	-	81.83	-28.77	4.78	2.17
SiBr2	Silicon dibromide	-9.60	-1.16	1.11	-	-17.84	7.25	5.85	20.81
SiH2Br2	Dibromosilane	-43.20	-2.57	-1.31	-	-3.97	-2.62	11.55	11.14
Si2C2H8Br2	SiH2CBr (ZUHPIB)	-64.10	4.75	2.49	-	2.70	-3.23	8.95	3.42
SBr2	Sulfur dibromide	-3.00	11.95	0.03	-	27.86	-3.78	14.08	2.76
S2Br2	Dibromine disulfide	7.40	0.84	-8.60	-	14.40	-11.82	3.29	-5.89
K2Br2	Potassium bromide, dimer	-129.20	15.89	3.26	-	-1.62	-1.94	-	-1.73
CaBr2	Calcium dibromide	-92.00	24.21	6.48	-	4.15	3.52	-	4.07
CaC12N2H18Br2O	Ca(II)N2O2Br2 (TAPKEA)	-211.40	0.33	2.32	-	-9.62	5.86	-	18.39
ZnC5N2H14Br2	Zn(II)N2Br2 (CAHGIB)	-100.20	16.59	2.55	-	-0.26	-1.45	19.07	81.18
ZnH4Br2O2	Zn(II)O2Br2 (CARYUP)	-171.20	11.03	-4.47	-	23.38	-3.38	-26.37	32.68
GeBr2	Germanium dibromide	-15.00	2.96	13.51	-	10.96	3.32	-	16.33
C14As2H14Br2	As(V)C2Br3 (DMEASB)	78.30	4.60	2.26	-	-6.55	1.71	-	27.29
SeBr2	Selenium dibromide	-5.00	-0.45	0.04	-	-2.65	-3.59	-	0.59
CHBr3	Bromoform	4.40	5.09	7.99	-	13.13	1.94	5.76	-1.37
C2H3Br3	1,1,1-Tribromoethane	-1.10	0.77	1.16	-	5.62	5.74	6.01	0.75
C6NH4Br3	2,4,6-Tribromoaniline	38.00	-4.83	-16.17	-	10.96	-2.46	-2.09	-2.96
AlBr3	Aluminum tribromide	-98.10	0.81	-2.15	-	12.25	1.64	-6.24	37.80
SiHBr3	Tribromosilane	-72.50	-1.61	0.29	-	-7.06	2.28	20.28	30.08
PBr3	Phosphorus tribromide	-34.90	-0.26	-12.05	-	6.73	11.53	9.68	-3.23
PBr3O	Phosphorus oxybromide	-97.00	-1.88	3.08	-	16.75	67.95	14.42	68.32
PSBr3	Phosphorus thiobromide	-67.20	20.80	11.56	-	59.37	111.94	42.90	85.63
AsBr3	Arsenic tribromide	-31.57	-7.35	1.91	-	11.30	-6.31	-	20.18
C6AsH4Br3	As(III)CBr2 (FAFWAK)	14.60	-1.10	-0.27	-	13.57	-11.77	-	6.59
Mg2Br4	Magnesium dibromide, dimer	-183.50	40.31	13.17	-	29.71	-3.54	5.40	-3.61
Al2C4N2H12Br4	Al(III)Br2N2 (BRMAAL)	-225.70	79.53	-1.99	-	-5.06	17.31	40.56	74.40
SiBr4	Silicon tetrabromide	-99.30	-4.23	0.36	-	-8.65	4.81	26.13	48.91
ZnBr4	Zn(II)Br4(2-) (BEYNUO)	-155.10	21.28	2.50	-	-34.93	-16.76	-16.99	65.22
GaBr4	Ga(III)Br4(-) (AGOGAE)	-188.50	-0.79	-7.08	-	-49.04	-25.91	-	57.80
Ga2C10N2H10Br4	Ga(III)2N2Br4 (BAWVEA)	-93.20	-0.17	3.44	-	-138.86	-88.14	-	-117.57
GeBr4	Germanium tetrabromide	-71.70	13.39	14.08	-	5.02	2.23	-	37.70
GeC14N2H18Br4	GeN2Br4 (BOMQOJ)	-60.80	-12.91	-17.81	-	-43.57	22.86	-	42.50
C2Br6	Hexabromoethane	31.80	-7.82	-2.86	-	1.35	-1.52	12.14	-2.49
Al2Br6	Aluminum tribromide dimer	-224.00	20.98	1.48	-	-0.91	-24.96	0.92	91.34
Ge2C3H4Br6O2	Ge2Br6C (COJLOC)	-173.20	-11.77	-7.14	-	-21.54	-32.04	-	34.34
SeBr6	SeBr6(=)	-118.90	17.20	-0.14	-	-96.03	21.69	-	-46.46
As2Br8	As(III)Br5(2-) (CODDEE)	-207.60	-28.59	-0.05	-	-35.66	-32.38	-	-17.63
Rb	Rubidium, cation	115.90	-1.27	-12.44	-	9.60	7.45	-	3.09
Rb	Rubidium, atom	19.60	0.00	0.00	-	0.00	0.00	-	0.00
RbCH3	Methyl rubidium	23.70	-10.76	-10.77	-	18.63	-0.34	-	-15.81
RbF	Rubidium fluoride	-79.20	-14.39	-22.14	-	9.10	17.45	-	-4.29
RbCl	Rubidium chloride, cation	142.80	-2.27	-15.33	-	-9.76	-6.40	-	-7.74
RbCl	Rubidium chloride	-54.70	2.01	-6.56	-	-0.85	2.73	-	-8.47
RbBr	Rubidium bromide, cation	140.80	-9.12	-17.50	-	3.69	-15.20	-	-8.78
RbBr	Rubidium bromide	-43.70	-1.27	-7.09	-	-8.61	-2.34	-	-1.70
Rb2	Rubidium, dimer	27.10	-23.64	-16.67	-	-0.07	11.87	-	-88.98
Rb2F2	Rubidium fluoride, dimer	-200.70	-12.54	-38.21	-	39.93	8.30	-	-42.53
Rb2Cl2	Rubidium chloride, dimer	-149.00	6.14	-17.78	-	-16.37	-39.51	-	-60.72
Rb2Br2	Rubidium bromide, dimer	-129.60	-4.73	-13.90	-	-9.64	-63.46	-	-46.07
Sr	Strontium, dication	427.90	-45.40	-14.03	-	-1.37	-2.48	-	-2.31
Sr	Strontium, cation	170.40	-34.49	3.00	-	4.35	3.02	-	5.09
Sr	Strontium, atom	39.10	0.00	0.00	-	0.00	0.00	-	0.00
SrC2H6	Dimethyl strontium	28.40	5.28	-17.15	-	165.12	22.96	-	40.71
SrC28N2H32	Sr(II)(Cp)2N2 (TEYYEB)	22.30	29.74	22.98	-	241.01	-174.35	-	-190.48
SrC22N4H42	Sr(II)N4 (WAGCIR)	-76.60	-1.07	-18.64	-	226.37	-207.61	-	-113.45
SrC8N8H32	Sr(II)N8(2+) (TAQNAA)	165.60	43.69	3.91	-	225.08	135.23	-	213.80
SrO	Strontium oxide	-3.20	3.37	1.24	-	-0.72	-0.43	-	-0.32
SrH2O2	Strontium di-hydroxide	-142.40	-37.32	10.15	-	16.10	14.27	-	8.08
SrH12O6	Sr(II)(H2O)6	-87.10	-59.99	16.20	-	108.83	75.07	-	67.37
SrC12N2H30O6	Sr(II)O6N2(2+) (SUTZIQ)	-64.00	-34.19	-13.30	-	174.66	-60.03	-	0.72
SrH16O8	Sr(II)O8(2+) (POXKOC)	-212.70	-72.86	-0.94	-	119.17	53.40	-	71.49
SrC12N6H36O9	Sr(II)O9(2+) (WAZFUY)	-217.70	-79.51	-20.61	-	322.52	-124.18	-	-125.02
SrC10H30O10	Sr(II)O8(2+) (NASYEL)	-276.80	-54.08	-0.70	-	179.49	-41.83	-	-47.82
SrF	Strontium fluoride	-69.00	-18.29	-1.60	-	-2.42	-1.33	-	0.60
SrH10O5F	Sr(II)(H2O)5.F	-298.60	-51.29	0.14	-	83.61	35.97	-	53.78
SrF2	Strontium difluoride	-182.70	-25.84	-1.46	-	1.21	0.64	-	-0.56
SrH8O4F2	cis-Sr(II)(H2O)4.F2	-455.70	-23.88	9.88	-	59.23	45.99	-	35.23
SrC20H16O8F12	Sr(II)O8(2-) (RIZHAJ)	-1130.80	-68.15	-16.56	-	135.71	-306.55	-	-510.97
SrS	Strontium sulfide	25.86	-17.20	0.73	-	-0.06	-4.03	-	0.61
SrC28H42S2O4	Sr(II)O4S2 (YUGMOC)a	-233.00	-27.22	-12.28	-	103.24	-10.21	-	-264.46
SrC10N2H20S2O6	Sr(II)O6N2 (FUYDAE)	-314.10	-28.91	8.28	-	187.07	-236.99	-	-257.16
SrCl	Strontium chloride	-30.21	-4.50	-7.48	-	-7.68	-6.53	-	-9.79
SrH10ClO5	Sr(II)(H2O)5.Cl	-265.30	-52.43	-1.47	-	81.75	55.15	-	48.38
SrCl2	Strontium dichloride, cation	109.00	20.29	13.36	-	4.59	10.88	-	15.90
SrCl2	Strontium dichloride	-116.10	6.99	0.74	-	-1.91	-8.21	-	-14.20
SrH8Cl2O4	cis-Sr(II)(H2O)4.Cl2	-378.00	-40.47	-11.77	-	47.34	15.99	-	24.42
SrBr	Strontium monobromide	-21.30	-13.85	-11.23	-	-7.19	-3.59	-	-5.40
SrH10BrO5	Sr(II)(H2O)5.Br	-254.60	-51.31	-2.94	-	83.22	58.21	-	54.42
SrBr2	Strontium dibromide	-97.30	-3.79	-0.09	-	1.54	-0.95	-	-0.28
SrC25N5H25Br2	Sr(II)N5Br2 (TANWAG)	-18.80	15.77	13.37	-	75.05	-56.00	-	-121.54
SrH8Br2O4	cis-Sr(II)(H2O)4.Br2	-357.50	-40.04	-11.86	-	50.52	17.31	-	38.81
Mo	Molybdenum, dication	691.90	28.32	-21.99	-	-	4.58	-	-
Mo	Molybdenum, cation	320.40	-31.53	-55.14	-	-	2.08	-	-
Mo	Molybdenum, atom	157.30	0.00	0.00	-	-	0.00	-	-
MoC10H12	Bicyclopentadienyl molybdenum dihydride	70.40	-11.28	-6.79	-	-	0.22	-	-
MoC12H12	Dibenzene molybdenum	95.90	1.36	14.02	-	-	1.31	-	-
MoC12H14	Bicyclopentadienyl ethylene molybdenum	87.20	-20.27	-4.28	-	-	0.73	-	-
MoC12H16	Bicyclopentadienyl dimethyl molybdenum	79.50	-17.37	0.74	-	-	-1.13	-	-
MoC14H20	Bicyclopentadienyl diethyl molybdenum	70.20	-15.41	-3.60	-	-	-9.39	-	-
MoC4N4	Molybdenum(III) tetracyanide 2E	0.00	0.00	0.00	-	-	0.00	-	-
MoC8N4H24	Mo(NMe2)4, triplet	31.40	-10.61	22.25	-	-	-2.82	-	-
MoN6H18	Mo(II)(NH3)6	292.70	19.53	32.64	-	-	28.87	-	-
MoC6N6	Mo(III)(CN)6 4A2g	0.00	0.00	0.00	-	-	0.00	-	-
MoC6H18O	Mo(VI)C5O (ACESEG)	4.70	-35.45	-10.54	-	-	-33.23	-	-
MoO2	Molybdenum(IV) oxide	-2.00	-27.50	-21.84	-	-	1.13	-	-
MoC6H18O2	Mo(VI)C4O2 (ACESIK)	-53.00	-29.71	-15.33	-	-	-33.99	-	-
MoO3	Molybdenum(VI) oxide	-82.80	-23.63	1.05	-	-	2.93	-	-
MoC7NH5O3	Cyclopentadienyl molybdenum nitrosyl dicarbonyl	-67.40	40.54	27.96	-	-	65.20	-	-
MoO4	Mo(VI)O4(2-) (CHAMMO)	-166.80	-5.13	20.88	-	-	-18.92	-	-
MoH2O4	Molybdic acid (H2MoO4)	-203.40	-15.97	7.77	-	-	-1.00	-	-
MoC4H8O5	Mo(VI)O5 (BOWRUA)	-228.40	2.52	2.58	-	-	-31.06	-	-
MoH12O6	Mo(II)(H2O)6	86.60	-1.57	-8.53	-	-	-18.28	-	-
MoC6O6	Molybdenum hexacarbonyl	-218.80	11.99	-13.47	-	-	31.22	-	-
MoC10H14O6	Molybdenum dioxide di(acetylacetonate)	-289.20	-17.25	-15.09	-	-	-9.18	-	-
MoC15H21O6	Mo(acac)3	-285.60	22.68	6.41	-	-	21.59	-	-
MoC15H21O6	Mo(III)O6 (ACACMO)	-286.30	22.39	2.61	-	-	-8.58	-	-
MoC6O12	Mo(III)(Ox)3	-483.10	29.66	-1.06	-	-	-57.90	-	-
MoC7NH3O7F	Mo(VI)O5FN(-) (AFXPCM)	-267.20	-84.62	-65.83	-	-	-79.08	-	-
MoF2	Molybdenum(II) difluoride	-38.90	1.69	-8.00	-	-	-2.36	-	-
MoO2F2	Molybdenum(VI) dioxide difluoride	-243.00	27.58	41.24	-	-	23.20	-	-
MoF3	Molybdenum(III) trifluoride	-145.10	10.77	1.68	-	-	-1.89	-	-
MoF4	Molybdenum(IV) tetrafluoride	-226.50	22.93	5.30	-	-	-12.00	-	-
MoF4	Molybdenum(III) tetrafluoride 2E	0.00	5827.55	0.00	-	-	1450.29	-	-
MoOF4	Molybdenum(VI) oxide tetrafluoride	-300.00	5.84	10.92	-	-	6.52	-	-
MoF5	Molybdenum(V) pentafluoride	-296.70	20.50	-10.61	-	-	-4.66	-	-
MoF6	Molybdenum(VI) hexafluoride	-372.30	17.41	14.83	-	-	36.98	-	-
MoSF3	Molybdenum(V) sulfide trifluoride	-166.00	10.02	-7.03	-	-	6.80	-	-
MoSF4	Molybdenum(VI) sulfide tetrafluoride	-232.00	-12.94	-23.92	-	-	-0.16	-	-
MoC16H24S2	Bicyclopentadienyl dithioisopropyl molybdenum	15.90	21.93	-12.97	-	-	-1.66	-	-
MoC16H24S2	Bicyclopentadienyl dithiopropyl molybdenum	18.80	22.28	-9.33	-	-	-9.93	-	-
MoC18H28S2	Bicyclopentadienyl di(thio-n-butyl) molybdenum	-1.00	-2.57	-4.96	-	-	4.29	-	-
MoC18H28S2	Bicyclopentadienyl di(thio-t-butyl) molybdenum	5.50	-6.25	-19.63	-	-	17.80	-	-
MoC8N2H20S2O2	Mo(VI)S2O2N2 (FINJOB)	-152.10	-5.59	-24.34	-	-	-34.26	-	-
MoS4	Mo(VI)S4(2-) (AMEHEF)	-55.00	-21.92	22.98	-	-	-39.49	-	-
MoC10H10Cl2	Bicyclopentadienyl molybdenum dichloride	1.00	18.31	-2.44	-	-	8.86	-	-
MoC10H10Cl2	mo(cp)2Cl2	1.00	-12.63	-2.44	-	-	8.86	-	-
MoCl2O2	Molybdenum(VI) dioxide dichloride	-151.30	13.75	19.85	-	-	-3.88	-	-
MoC10N2H8Cl2O2	Mo(VI)O2Cl2N2 (AGANIF)	-107.10	-15.55	-4.36	-	-	-20.24	-	-
MoC8N4H6Cl2O2	Mo(VI)O2Cl2N2 (AGANEB)	-77.80	-14.88	-0.46	-	-	-18.19	-	-
MoCl3	Molybdenum(III) trichloride	-29.00	14.60	4.47	-	-	-15.76	-	-
MoCl4	Molybdenum(IV) tetrachloride	-92.00	36.53	5.91	-	-	0.12	-	-
MoCl4O	Molybdenum(VI) oxide tetrachloride	-141.00	0.89	-2.20	-	-	-4.14	-	-
MoCl4O	Mo(V)Cl4O(-) (IWELOL)	-232.70	0.66	8.92	-	-	-37.68	-	-
MoCl5	Molybdenum(V) pentachloride	-107.50	11.44	-11.06	-	-	0.01	-	-
MoCl6	Molybdenum(VI) hexachloride	-105.00	-27.80	-30.77	-	-	4.39	-	-
MoBr2	Molybdenum(II) dibromide	40.00	9.33	22.19	-	-	-2.18	-	-
MoC10H10Br2	Bicyclopentadienyl molybdenum dibromide	28.80	-18.42	-4.16	-	-	10.82	-	-
MoC10H10Br2	Mo(Cp)2Br2	28.80	-18.41	-4.16	-	-	10.82	-	-
MoBr2O2	Molybdenum(VI) dioxide dibromide	-124.50	2.21	11.03	-	-	-5.82	-	-
MoC10N2H8Br2O2	Mo(VI)O2Br2N2 (BPYRMO)	-86.70	-17.85	-29.54	-	-	-9.52	-	-
MoBr3	Molybdenum(III) tribromide	-2.00	3.80	17.93	-	-	-7.00	-	-
MoBr4	Molybdenum(IV) tetrabromide	-40.90	2.24	-3.89	-	-	5.70	-	-
MoC4H12S2Br4	Mo(III)Br4S2(-) (CUVTUI)	-159.40	16.79	24.42	-	-	-50.59	-	-
Mo2C17H14O4	Mo2C17 (ALLCPM10)	-60.90	45.79	1.84	-	-	7.56	-	-
Mo2O6	Mo2O6	-271.00	22.15	34.00	-	-	-15.54	-	-
Mo2O6	Molybdenum trioxide, dimer	-271.00	33.66	34.00	-	-	-13.33	-	-
Mo2C8H12O8	Mo2(Acet)4	-430.40	430.40	10.63	-	-	7.38	-	-
Mo2C8H12O8	Molybdenum diacetate, dimer	-430.40	56.41	-7.29	-	-	33.76	-	-
Mo2C10O10	Mo2(CO)10 dianion	-397.30	36.29	-12.62	-	-	-0.06	-	-
Mo2Cl9	Mo(III)2Cl9(3-) (FAFSOU01)	-246.60	17.56	13.23	-	-	-145.81	-	-
Mo2Br6O2	Mo2Br6O2(2-) (BELWEU)	-256.30	-2.33	-4.89	-	-	-95.08	-	-
Cd	Cadmium, cation	234.10	5.31	-23.62	-	-54.68	-	1.67	-0.50
Cd	Cadmium 1P(u) 5s(1)5p(1)	124.90	11.50	1.77	-	461.77	-	-10.96	-0.06
Cd	Cadmium 3P(u) 5s(1)5p(1)	89.30	1.81	-0.69	-	420.99	-	-4.73	1.49
Cd	Cadmium, atom	26.72	-5.88	-1.49	-	-4.18	-	-2.86	-3.84
CdCH3	Methyl cadmium	49.90	-9.65	3.50	-	3.76	-	-8.42	-18.36
CdC2H6	Dimethyl cadmium, cation	223.20	10.05	-14.68	-	-10.26	-	1.98	-20.19
CdC2H6	Dimethyl cadmium	25.80	1.88	0.75	-	4.78	-	-11.17	-0.47
CdC4H10	Diethyl cadmium	25.50	0.80	-0.53	-	0.35	-	-19.31	-13.93
CdC8N2H22	Cd(II)N2C2 (LAJMOY)	15.80	-0.80	2.65	-	1.49	-	13.53	2.29
CdC3N3	Cd(II)(CN)3(-)	67.40	6.69	-1.67	-	-48.15	-	-81.93	-74.96
CdC4N4	Cd(II)(CN)4(=)	118.90	-1.03	4.67	-	-46.92	-	-103.98	-87.15
CdN6H18	Cd(II)(NH3)6	243.90	31.86	0.56	-	99.67	-	-7.03	150.18
CdC6N6H24	Cd(II)(en)3	271.40	33.23	1.73	-	94.70	-	0.47	145.05
CdC6N6H24	Cd(II)N6(2+) (ENCDSS)	271.30	32.77	1.55	-	94.82	-	-0.18	144.21
CdH2O2	Cd(II)(OH)2	-60.10	23.35	4.26	-	62.85	-	20.11	135.09
CdH12O6	Cd(II)(H2O)6	26.00	-10.90	7.05	-	108.64	-	-92.13	107.60
CdC6N2H16O6	Cd(II)O4N2 (BUNVUB10)	-308.60	-23.15	-6.46	-	83.98	-	-5.72	141.80
CdC10N2H12O8	Cd(II)(EDTA)(=)	-386.10	-5.98	-0.44	-	79.03	-	54.16	185.36
CdCH3F	Methyl cadmium fluoride	-43.60	19.60	4.57	-	47.15	-	0.09	57.64
CdF4	Cd(II)F4(=)	-243.70	-0.78	0.00	-	168.24	-	-16.68	109.86
CdSi4C12N2H36	Cd[N(SiMe3)2]2	-187.00	0.22	-1.01	-	5.30	-	-5.64	-1.26
CdC2H6S2	Cd(CH3S)2	-5.40	5.62	10.04	-	0.90	-	-26.26	31.26
CdC6N6H16S2	Cd(II)N6 (CDENIC)	12.90	5.09	2.94	-	69.72	-	25.38	111.25
CdC3H9S3	[Cd(CH3S)3](-)	-71.20	-9.97	-5.36	-	-13.36	-	-59.40	14.87
CdCH3Cl	Methyl cadmium chloride	-16.90	9.09	3.24	-	3.18	-	-3.93	62.46
CdC10N2H10Cl2	Cd(II)N2Cl2 (CDPYCL)	-22.70	3.97	3.05	-	29.78	-	-2.80	125.60
CdC2N4H8S2Cl2	Cd(II)S2Cl2 (CTURCD)	-77.80	2.65	3.24	-	30.31	-	8.95	127.54
CdC2N8H12S2Cl2	Cd(II)S2N2Cl2 (TCHZCD)	34.40	-10.85	-11.98	-	45.20	-	34.32	141.94
CdCl4	Cd(II)Cl4(=)	-179.60	5.37	0.58	-	0.87	-	-21.88	116.34
CdH10BrO5	Cd(II)Br.5(H2O)	-161.30	-29.17	-6.92	-	45.60	-	-67.98	110.86
CdBr4	Cd(II)Br4(2-) (MAMCDB)	-153.10	5.72	0.81	-	-16.22	-	-20.45	134.90
CdBr4	Cd(II)Br4(=)	-153.20	5.82	0.91	-	-16.12	-	-20.35	135.00
Cd2C7N7	[Cd(II)2(CN)7](3-)	244.60	-8.81	-2.41	-	-79.85	-	-194.08	-161.49
In	Indium (+++)	1272.00	3.37	-0.87	-	-15.43	-0.32	-	-1.89
In	Indium, dication	624.00	-6.29	-6.39	-	28.93	-3.14	-	-1.85
In	Indium, cation	187.30	9.86	5.24	-	13.16	-1.22	-	5.81
In	Indium, atom	58.00	-8.48	0.00	-	0.00	0.00	-	0.00
InH	Indium hydride	51.50	11.14	4.38	-	0.92	-4.31	-	-3.64
InC2H6	In(III)C2(+) (DMINBR)	183.00	37.76	15.37	-	21.91	27.06	-	15.23
InC3H9	In(III)C3 (TRMEIN)	18.30	17.20	4.15	-	-20.46	9.31	-	-8.57
InC3H9	Trimethyl indium	40.80	-5.29	-18.34	-	-42.94	-13.19	-	-31.06
InC4H12	In(III)C4(-) (CMEIND)	-11.60	9.78	7.54	-	-78.23	-19.63	-	-36.12
InN6H18	In(III)(NH3)6	557.20	4.23	-3.90	-	8.26	-9.14	-	49.60
InO	Indium oxide	34.60	-4.79	8.17	-	7.61	21.17	-	45.29
InHO	Indium hydroxide	-18.90	-3.87	-12.18	-	-4.80	0.76	-	6.09
InH3O3	Indium tri-hydroxide	-123.70	7.03	0.77	-	29.20	69.35	-	75.61
InH12O6	In(III)(H2O)6	382.70	-1.06	-2.28	-	47.10	36.35	-	6.30
InC15H21O6	In(III)O6 (ACACIN)	-309.60	14.14	-5.35	-	58.63	104.78	-	100.43
InC18H12O6	In(III)(pc)3(3-)	-153.10	15.96	-13.48	-	33.11	76.15	-	69.46
InC16N2H17O6	In(III)N2O6 (BPACIN)	-285.00	36.93	28.03	-	35.45	63.29	-	92.50
InC10N2H12O8	Indium(III)(EDTA)	-421.80	22.00	-5.49	-	26.77	73.59	-	102.54
InC6O12	In(III)(Ox)3(3-)	-532.50	30.02	-4.89	-	26.56	74.04	-	89.24
InF	Indium fluoride	-48.60	1.64	-2.81	-	13.74	16.95	-	24.80
InC2H6F2	In(III)F2C2(-) (CUPRIO)	-183.50	4.26	2.41	-	-17.49	66.87	-	57.42
InF3	Indium trifluoride	-177.50	2.57	0.11	-	43.74	115.47	-	137.33
InF6	In(III)F6(3-) (LORCIE)	-271.50	12.38	-12.72	-	30.52	199.39	-	217.99
InS	Indium(II) sulfide	56.90	16.92	-7.73	-	-0.89	2.23	-	0.72
InCH3SF2	InF2(CH3S)	-134.00	5.53	10.81	-	27.46	85.33	-	85.29
InC2H6SF2	InF2(Me2S)(+)	51.40	-13.58	-7.96	-	35.40	74.92	-	92.38
InCl	Indium chloride, cation	202.90	-6.80	-17.29	-	4.65	1.35	-	6.48
InCl	Indium chloride	-18.00	6.91	-0.68	-	4.68	-6.69	-	-9.89
InC10N2H22S2Cl	In(III)S2N2Cl (TUPBAH)	-90.10	-3.24	-13.00	-	15.94	16.11	-	18.90
InC2H6Cl2	In(III)C2Cl2(-) (AQIFEL)	-127.40	10.02	1.96	-	-24.84	-0.88	-	-25.39
InC17N2H15Cl2O	In(III)Cl2O2N2 (CAKCAS)	-121.10	15.11	19.16	-	22.70	30.44	-	35.23
InCl3	Indium trichloride	-89.40	23.06	6.76	-	16.61	11.03	-	1.29
InCl6	In(III)Cl6(3-) (FUVCAA)	-149.50	-16.46	-26.50	-	-13.46	-4.56	-	-52.32
InSe	Indium selenide	56.00	2.19	0.04	-	-4.46	-2.76	-	-13.56
InBr	Indium bromide	-13.60	10.57	5.70	-	-3.91	-3.67	-	6.27
InC2H6Br2	In(III)C2Br2(-) (MASMBI)	-110.00	9.96	-1.47	-	-53.94	-15.52	-	-7.33
InBr3	Indium tribromide	-67.40	22.19	10.12	-	7.49	-14.71	-	22.37
InBr3Cl	In(((I)ClBr3(-) (BUPNAB)	-191.10	5.81	-5.89	-	-30.24	-22.43	-	1.96
In2	Indium, dimer	91.00	9.05	-9.42	-	18.12	-4.11	-	6.45
In2C8N2H24	In(III)C2N2 (AMDMIN)	4.40	-5.33	-3.15	-	-95.64	1.96	-	-31.48
In2F6	Indium trifluoride, dimer	-399.80	-6.93	9.14	-	93.98	183.00	-	256.67
In2S	Indium(I) sulfide	15.10	0.34	13.34	-	5.02	16.78	-	12.61
In2Cl3	Diindium trichloride	-103.60	-0.67	-11.87	-	-29.18	-19.96	-	-32.28
In2Cl6	Indium trichloride, dimer	-203.50	23.70	4.30	-	-7.14	-12.10	-	-29.67
In2Br6	Indium tribromide, dimer	-157.80	25.03	3.07	-	-4.14	-72.98	-	15.04
Sn	Tin, cation	241.50	-37.40	-4.74	-	-0.83	-18.23	-	-8.09
Sn	Tin, atom	72.20	0.00	0.00	-	0.00	0.00	-	0.00
SnH	Tin hydride	49.00	13.34	19.08	-	14.11	15.06	-	0.61
SnH4	Tin tetrahydride (stannane)	38.90	5.71	3.97	-	-3.42	-5.71	-	-8.40
SnC2H8	Dimethylstannane	21.00	-4.01	0.78	-	-8.66	-5.52	-	-15.23
SnC3H10	Trimethyltin hydride	5.00	1.54	3.88	-	-4.83	1.34	-	-7.77
SnC4H12	Diethyltin dihydride	11.00	3.71	2.18	-	-6.15	-4.73	-	-13.79
SnC4H12	Tetramethyltin	-4.50	2.56	-1.25	-	-8.35	1.17	-	-12.38
SnC5H14	Ethyltrimethyltin	-7.00	3.51	-2.32	-	-9.49	-0.88	-	-13.58
SnC6H16	Propyltrimethyltin	-11.20	2.77	-3.28	-	-10.42	-3.00	-	-13.83
SnC7H18	t-Butyltrimethyltin	-16.00	6.78	-5.39	-	-8.20	5.06	-	0.03
SnC8H20	Tetraethyltin	-10.90	2.43	-9.52	-	-16.26	-10.48	-	-21.06
SnC9H14	Phenyltrimethylstannane	26.70	5.70	1.38	-	-3.08	0.72	-	-6.77
SnC24H20	Tetraphenyltin	114.39	18.77	14.78	-	16.27	6.84	-	17.62
SnC26H20	Triphenyl phenylethynyl tin	176.10	3.00	5.94	-	-4.59	-20.65	-	-8.86
SnC5NH15	Dimethylaminetrimethyltin	-4.30	10.85	-0.24	-	-4.77	9.04	-	7.72
SnC10NH25	Sn(Et)3(NEt2)	-37.50	24.68	8.71	-	5.34	18.71	-	23.87
SnC12N4H20	Sn(IV)N4C (WAYYOK)	74.30	1.57	-10.23	-	-24.52	-14.75	-	19.46
SnC22N4H22	Sn(II)N4 (VURFUJ)	115.40	-25.21	-18.99	-	-29.89	-11.23	-	-13.13
SnC6N6H24	Sn(IV)(En)3	995.10	10.26	22.18	-	72.99	-38.39	-	123.02
SnO	Tin oxide	3.61	14.35	-7.69	-	0.92	27.31	-	9.61
SnC4H12O4	Tin tetramethoxide	-162.40	2.57	-5.27	-	-23.34	-9.42	-	44.71
SnC12H20O4	Sn(IV)O4C2 (ACDMSN)	-193.60	5.00	-12.63	-	24.61	16.62	-	79.70
SnH9O6	Sn(IV)(H2O)3(OH)3	-150.40	-24.73	-11.93	-	-16.25	-55.31	-	52.44
SnH10O6	Sn(IV)(H2O)4(OH)2	93.10	-27.30	-11.27	-	-1.33	-81.47	-	38.27
SnH12O6	Sn(IV)(H2O)6	907.20	-59.94	-22.40	-	16.63	-167.85	-	20.17
SnC8H12O8	Sn(IV)O8 (ACETSN01)	-424.10	45.35	32.14	-	18.20	10.39	-	140.90
SnF	Tin fluoride	-9.00	-25.02	-7.37	-	-8.56	-1.32	-	-11.50
SnC10N4H26F	Sn(IV)N4CF(+) (ROCVAG)	51.40	27.69	-0.44	-	29.36	17.41	-	124.57
SnF2	Tin difluoride	-116.00	17.35	2.44	-	4.56	-11.18	-	1.36
SnC2H6F2	Dimethyltin difluoride	-139.50	8.75	0.82	-	17.62	-1.14	-	48.49
SnF4	Tetrafluorostannane	-243.60	10.36	-7.01	-	26.35	-33.80	-	109.14
SnF6	Sn(IV)F6(2-) (JOZXIF)	-436.40	38.56	2.70	-	50.81	48.58	-	174.12
SnS	Tin sulfide	28.50	14.96	5.53	-	9.23	5.74	-	-1.42
SnC4H12S	Sn(CH3S)(Me3)	-16.10	-0.64	-1.50	-	3.13	17.88	-	-3.16
SnC6H12S4O2	Sn(IV)S2C2 (ACELID)	-73.90	15.85	2.45	-	73.96	57.74	-	33.97
SnCl	Tin chloride	16.00	-17.12	-2.98	-	-10.35	-8.11	-	-23.55
SnC3H9Cl	Trimethyltin chloride	-46.40	10.47	7.45	-	6.45	7.90	-	2.26
SnC6H15Cl	Triethyltin chloride	-46.20	5.06	-4.26	-	-4.14	-5.35	-	-10.25
SnC14H12S4Cl	Sn(IV)S4Cl(-) (BTHSNA10)	-73.90	-33.04	-26.67	-	20.18	44.88	-	15.09
SnCl2	Tin dichloride	-56.40	25.01	11.57	-	0.88	-13.00	-	-25.75
SnC2H6Cl2	Dimethyltin dichloride	-71.00	7.28	4.29	-	7.51	1.61	-	2.56
SnC3H9Cl2	Sn(IV)Cl2C3(-) (BEPFIL)	-125.90	3.39	0.43	-	-11.88	8.06	-	2.18
SnC22N4H22Cl2	Sn(IV)N4Cl2 (WATTIU)	45.10	-26.57	-10.91	-	-4.26	17.29	-	65.47
SnC12H12Cl2O	Sn(IV)C2Cl2O (ADIDUM)	-54.70	-1.07	-5.17	-	6.99	-12.39	-	0.38
SnC8H14Cl2O4	Sn(IV)O2C2Cl2 (BCMESN)	-255.90	18.09	4.75	-	28.40	12.11	-	28.40
SnC10H14Cl2O4	Sn(IV)O4Cl2 (ACCLTI)	-258.50	-6.69	-3.00	-	20.70	11.24	-	83.79
SnCN2H4SCl2	Sn(II)SCl2 (CAPWEV)	-64.10	-0.70	-1.25	-	-0.91	-16.77	-	-25.35
SnC6H10S4Cl2O2	Sn(IV)S4Cl2 (CIHDEC)	-153.80	14.73	16.03	-	89.66	67.79	-	65.35
SnCl3	Sn(II)Cl3(-) (BITXUX)	-157.30	5.33	-1.49	-	-27.11	-23.90	-	-50.46
SnCH3Cl3	Methyltin trichloride	-99.80	13.19	10.12	-	16.16	3.75	-	11.60
SnC2H5Cl3	Ethyltin trichloride	-102.00	13.48	7.72	-	14.35	1.59	-	8.64
SnCl4	Tin tetrachloride	-112.70	7.31	3.98	-	11.47	-5.82	-	12.67
SnC12H10Cl4	Sn(IV)Cl4C2(2-) (ARAWAR)	-105.10	-7.25	-3.40	-	-18.77	-1.02	-	26.11
SnH4Cl4O2	Sn(IV)O2Cl4 (CIMWIE)	-229.20	-7.29	-13.84	-	4.86	-22.45	-	29.07
SnCl6	Sn(IV)Cl6(2-) (AMCLSN10)	-241.70	-11.20	2.30	-	-18.38	-7.71	-	14.16
SnGeC6H18	GeMe3-SnMe3	-39.70	4.73	8.38	-	8.52	26.06	-	10.17
SnSe	Tin selenide	28.90	-3.92	-1.45	-	20.17	4.23	-	-0.61
SnBr	Tin bromide	24.00	-6.77	2.49	-	-9.16	-7.83	-	-7.49
SnC3H9Br	Trimethyltin bromide	-33.60	8.20	6.66	-	-1.42	7.81	-	8.60
SnC12H27Br	Tri-n-butyltin bromide	-65.70	4.59	-3.79	-	-11.06	-12.70	-	0.72
SnBr2	Tin dibromide	-29.00	14.35	8.51	-	-16.75	-21.38	-	-9.20
SnC2H6Br2	Dimethyltin dibromide	-52.60	7.38	7.97	-	1.94	8.07	-	22.09
SnC6H10S4Br2O2	Sn(IV)S4Br2 (CARSNA)	-103.00	-17.81	-11.97	-	55.20	38.20	-	50.89
SnBr3	Sn(II)Br3(-) (BITYAE)	-130.90	10.86	2.26	-	-47.85	-27.73	-	-14.37
SnBr4	Tin tetrabromide	-75.20	-0.88	2.27	-	14.93	2.00	-	44.67
SnBr6	Sn(IV)Br6(2-) (BUJPUR)	-185.50	-5.84	-4.83	-	-49.92	12.21	-	69.17
Sn2C6H18	Hexamethylditin	-6.40	-16.64	1.26	-	-4.82	-36.90	-	-13.02
Sn2C36H30	Hexaphenyldistannane	204.30	-39.11	-12.91	-	10.87	-5.81	-	3.18
Sn2C36H30O	(C6H5)3Sn-O-Sn(c6h5)3	147.90	-14.02	10.44	-	-9.29	-2.43	-	43.71
Sn2C9H24SCl2O	Sn(IV)C3OCl (ACEYIQ)	-102.60	0.54	-6.58	-	-10.81	3.11	-	38.23
Sb	Antimony, dication	646.00	507.83	-12.13	-	-29.16	-84.26	-	-12.82
Sb	Antimony, cation	262.40	14.44	-11.96	-	6.13	-55.86	-	15.01
Sb	Antimony, atom	63.20	0.00	0.00	-	0.00	-25.07	-	0.00
SbH3	Stibine	34.70	3.89	-8.81	-	23.37	8.32	-	-7.67
C3SbH9	Trimethyl stibine	5.00	0.13	2.16	-	-5.38	2.62	-	1.29
C3SbH9	Trimethylstibine	7.70	-2.56	-0.54	-	-8.08	-0.07	-	-1.42
C4SbH12	Sb(V)C4(+) (BOHSIA)	145.10	2.10	5.02	-	50.10	18.08	-	66.46
C6SbH15	Triethylstibine	10.40	-2.90	-7.62	-	-33.44	-26.38	-	-21.14
C18SbH15	Triphenylstibine	104.10	-1.82	-11.91	-	-5.17	-12.36	-	0.77
SbN	Antimony nitride	63.70	15.73	-4.72	-	38.82	49.27	-	31.19
C3SbNH6	Sb(III)C3 (AFUTAW)	52.40	-8.34	2.13	-	-14.52	-19.68	-	-14.94
SbO	Antimony oxide	47.70	-10.85	-13.98	-	-13.31	-29.52	-	-12.94
C3SbH13O2	[Sb(V)Me3.2(H2O)](2+)	306.20	7.02	7.53	-	43.18	12.50	-	57.80
C3SbH9O3	Sb(III)O3 (FEPWUS)	-113.40	-2.07	5.47	-	-25.74	-40.83	-	-18.61
SbH6O6	Sb(OH)6(-)	-307.70	4.12	-8.65	-	64.59	-33.85	-	71.43
SbF	Antimony fluoride	-11.30	32.48	2.99	-	10.62	-0.82	-	16.06
C2SbH6F	Dimethyl antimony fluoride	-57.70	-2.65	0.28	-	12.87	24.65	-	19.68
C3SbH9F2	Sb(V)C3F2 (TRSBDF)	-134.40	-1.15	7.11	-	108.86	90.61	-	131.36
SbF3	Sb(III)F3 (UREAAF)	-181.00	-3.09	15.93	-	45.87	68.48	-	35.33
SbF4	SbF4(+)	33.90	2.05	-0.70	-	160.07	84.14	-	57.48
SbF4	Sb(III)F4(-) (NAMTEB)	-310.90	-16.76	0.29	-	64.00	134.41	-	55.95
SbF6	Sb(V)F6(-) (COSHAT)	-448.10	1.25	-3.81	-	226.01	207.16	-	156.61
SbF6	SbF6(-)	-452.10	5.25	0.20	-	230.01	211.16	-	160.61
SbCl	Antimony chloride	-6.20	38.94	10.48	-	17.42	1.27	-	18.37
C2SbH6Cl	Dimethyl antimony chloride	-23.10	-2.46	-0.11	-	-4.73	-2.07	-	-1.99
C4SbH10Cl	Diethyl antimony chloride	-30.10	6.43	4.34	-	-12.76	-10.83	-	-7.12
SbClO	Antimony oxychloride	-25.50	7.45	21.16	-	18.40	3.93	-	13.50
C2SbH4S2Cl	Sb(III)S2Cl (CLSSBP10)	-30.60	3.42	-0.46	-	16.60	1.93	-	2.16
SbCl2	Antimony dichloride	-18.50	-4.07	-17.27	-	-16.05	-18.45	-	-23.36
SbCl3	Antimony trichloride	-75.00	4.84	4.93	-	2.55	0.21	-	-12.98
SbCl4	SbCl4(+)	128.00	13.52	2.04	-	33.27	32.17	-	71.62
SbCl5	Antimony pentachloride	-94.20	26.89	23.07	-	10.70	4.55	-	-4.58
SbCl5	Sb(III)Cl5(2-) (BPCLSB)	-180.60	-22.01	-0.24	-	-40.96	-2.80	-	-60.66
C2SbH6SCl5O	Sb(V)Cl5O (CURDUO)	-146.60	-18.60	-12.11	-	29.97	17.89	-	99.35
SbCl6	Sb(V)Cl6(-) (ACCLSB20)	-213.70	-5.50	-0.96	-	37.95	27.38	-	59.80
SbCl6	SbCl6(-)	-216.40	-2.80	1.73	-	40.65	30.08	-	62.50
C6SbH5Br2	Sb(III)CBr2 (KUTXUS)	6.00	1.29	-4.38	-	-3.25	1.27	-	8.43
SbBr3	Antimony tribromide	-46.50	7.76	5.39	-	9.99	17.47	-	19.99
SbBr3	Sb(III)Br3 (DEJYEW)	-45.20	6.46	4.09	-	8.69	16.17	-	18.69
C6SbH5Br4	Sb(III)CBr4(2-) (BIMKIR)	-86.60	-10.04	-7.64	-	-61.52	26.81	-	2.37
SbBr5	Sb(III)Br5(2-) (CLPYSB)	-142.70	-7.05	-1.92	-	-63.67	33.95	-	-0.16
C6SbH5Br5	Sb(V)CBr5(-) (JINMIC)	-104.20	-1.66	-0.81	-	20.28	50.54	-	107.57
SbBr6	Sb(V)Br6(-) (CLBRPZ)	-152.50	-2.70	2.38	-	23.65	61.86	-	113.77
SbBr6	SbBr6(-)	-155.10	-0.10	4.98	-	26.24	64.46	-	116.37
InSb	Indium antimonide	82.30	5.66	0.18	-	-2.39	-25.20	-	-5.23
Sb2	Antimony, dimer	56.30	4.76	9.39	-	14.14	8.77	-	4.81
C8Sb2H4O12	Antimony tartarate (tartar emetic)	-536.60	11.41	2.87	-	-46.37	-21.15	-	30.24
Sb2F4	Sb2F4	-224.00	10.53	-8.54	-	66.85	96.12	-	66.78
Sb2Cl4	Sb2Cl4	-85.30	7.53	-11.47	-	-2.80	-7.33	-	-15.35
Sb2Br4	Sb2Br4	-54.50	2.94	-5.43	-	12.28	16.62	-	29.24
InSb2	Indium diantimonide	75.00	1.11	-24.46	-	-17.12	-14.58	-	-12.39
Sb4	Antimony, tetramer	49.00	-6.97	1.73	-	2.46	-6.04	-	8.38
Te	Tellurium, cation	254.80	-42.30	-21.83	-	33.42	-58.77	-	-0.25
Te	Tellurium, atom	47.00	0.00	0.00	-	0.00	0.00	-	0.00
H2Te	Hydrogen telluride	23.80	-17.90	-18.37	-	-0.04	-11.24	-	13.18
C3H9Te	Te(IV)C3(+) (HUHBIV)	142.10	-1.32	0.46	-	66.29	-9.24	-	28.49
C4H12Te	Te(IV)C4 (POBWOS)	21.90	-11.60	-6.03	-	-1.21	6.09	-	-3.45
C2N2H2Te	Te(II)N2 (CESSAU)	65.30	4.05	0.11	-	-11.50	-0.41	-	-15.01
TeO	Tellurium oxide	17.80	7.34	5.77	-	9.18	-4.42	-	26.41
H6TeO6	Te(VI)O6 (BINFAF01)	-216.10	40.90	-5.29	-	-212.16	-87.82	-	46.63
H6TeO6	Telluric acid (Te(OH)6)	-230.20	55.05	8.83	-	-197.98	-73.72	-	60.78
TeF	Tellurium fluoride	-20.80	0.58	-3.36	-	-21.26	5.32	-	-17.77
TeF2	Tellurium difluoride	-92.00	-2.88	-4.04	-	-18.65	6.12	-	-26.36
C12H10TeF4	Te(VI)C2F4 (BIJVUM)	-163.40	-4.16	-1.13	-	-27.31	33.84	-	35.51
TeF5	Te(IV)F5(-) (JIJJOB)	-367.30	-43.44	-12.62	-	-17.32	82.08	-	-54.05
TeOF5	Te(VI)F5O(-) (GEKZIF)	-366.40	29.56	29.95	-	11.93	119.87	-	-21.39
CH3TeOF6	Te(VI)F6O(-) (KUPBAY) WARNING	-421.40	18.04	-1.40	-	-86.17	43.23	-	103.10
TeF7	Te(VI)F7(-) (ROLSOA)	-440.40	4.76	3.00	-	-69.95	46.59	-	88.38
C2TeF8	Te(IV)C2F2 (VEJWUC)	-410.80	-2.92	-25.32	-	34.39	-0.36	-	-75.90
AlTe	Aluminum telluride	63.90	8.92	5.68	-	-36.58	-4.21	-	-21.36
C2H6TeS	Me-Te-S-Me	-5.70	4.52	-2.70	-	13.76	5.02	-	-9.07
C3H6TeS	-Te-S-(CH2)3-	-1.80	6.50	-2.96	-	13.55	-1.32	-	-14.48
TeS2	TeS2	18.00	15.06	18.49	-	99.38	38.76	-	79.92
H2TeS2	Te(SH)2	10.30	-11.69	-9.06	-	20.71	6.94	-	5.21
C2H6TeS2	Te(II)S2 (RACNEP)	-18.40	5.15	3.87	-	23.38	14.63	-	0.51
C4H6TeS4O2	Te(II)S4 (TEMXAN10)	-60.70	26.77	8.44	-	25.04	5.97	-	-30.35
TeCl2	Tellurium dichloride	-27.00	12.97	-6.11	-	-6.28	0.51	-	-15.38
C2H6TeCl2	Te(IV)C2Cl2 (DMTECL02)	-58.80	13.10	3.78	-	34.71	6.67	-	-8.53
C4H8TeCl2	Te(IV)C2Br2 (BIBBOE)	-60.50	12.83	3.52	-	23.85	-4.09	-	-16.79
C2H4TeCl3O2	Te(IV)O2Cl3(-) (PORSOE)	-208.10	10.02	-26.93	-	-39.96	-17.11	-	-71.03
TeCl6	Te(IV)Cl6(2-) (BEXSEC)	-204.10	4.65	-8.20	-	-44.34	24.80	-	-83.75
ZnTe	Zinc telluride	61.00	0.00	-0.03	-	-12.74	-11.05	-	15.91
AsTe	Arsenic telluride	54.70	9.02	-1.22	-	-0.67	-1.39	-	-2.21
C6H15TeBr	Et3TeBr	-33.40	0.45	9.36	-	4.99	1.15	-	-11.15
C2H6TeBr2	Te(IV)C2Br2 (COQNOL)	-41.30	14.02	9.51	-	17.24	11.95	-	12.10
TeBr6	Te(IV)Br6(2-) (CIXRIK)	-157.90	-2.47	-1.87	-	-102.75	29.94	-	-12.07
TeBr6	TeBr6(=)	-158.50	-1.87	-1.27	-	-102.15	30.54	-	-11.47
SnTe	Tin telluride	38.40	-1.42	-0.59	-	15.16	-10.98	-	-18.25
Te4Cl16	Te4Cl16	-308.80	49.86	6.21	-	-110.11	-101.75	-	-321.92
I	Iodine, cation	266.60	-25.98	-8.38	-14.98	-28.60	1.05	-27.03	5.24
I	Iodine, atom	25.52	0.00	0.00	0.00	0.00	0.00	0.00	0.00
I	Iodide, anion	-46.50	-12.61	3.40	-1.22	-18.12	44.28	1.47	40.09
HI	Hydrogen iodide	6.30	-6.46	-4.24	19.44	22.50	1.63	16.49	9.44
LiI	Lithium iodide	-19.38	-9.75	3.31	-	0.61	10.29	-116.77	9.97
BeI	Beryllium iodide	40.60	-4.54	-0.10	-	-17.86	-7.93	-9.13	0.03
CH3I	Methyl iodide	3.40	0.20	4.14	2.31	6.03	2.25	1.17	-1.51
C2H5I	Iodoethane	-2.00	0.17	3.27	1.29	4.07	0.90	-0.79	-2.50
C3H5I	3-Iodo-1-propene	23.80	-2.79	-0.85	-0.83	3.33	-1.39	-3.06	-4.32
C3H5I	E-1-Iodo-1-propene	22.26	-3.48	-1.13	0.26	3.12	-2.60	-3.74	-7.82
C3H5I	Z-1-Iodo-1-propene	20.66	-0.83	0.52	3.44	8.54	-0.20	-1.07	-5.45
C3H7I	1-Iodopropane	-7.10	0.17	3.13	1.46	4.11	-0.78	-0.39	-2.24
C3H7I	2-Iodopropane	-9.80	1.84	3.12	1.21	4.52	4.07	2.69	2.30
C4H9I	1-Butyl iodide	-12.00	0.07	3.09	1.36	3.64	-2.75	-0.21	-2.09
C4H9I	2-Iodo-2-methylpropane	-17.20	2.67	1.39	-0.68	4.67	8.86	9.44	10.62
C6H5I	Iodobenzene	39.40	-0.64	0.63	0.41	5.27	-1.35	-3.73	-7.00
C6H11I	Iodocyclohexane	-11.94	-1.09	-1.80	-4.60	0.17	-8.13	-4.12	-5.12
C7H7I	Benzyl iodide	25.10	4.55	6.90	6.61	12.46	5.71	4.97	3.47
C7H7I	m-Iodotoluene	31.90	-3.17	-2.03	-1.52	3.38	-1.50	-3.90	-7.19
C7H7I	o-Iodotoluene	31.70	-2.12	-1.62	-0.51	7.07	0.06	-1.70	-4.75
C7H7I	ortho Iodotoluene	31.70	-0.84	-1.12	0.43	7.91	0.51	-0.91	-4.12
C7H7I	p-Iodotoluene	29.10	-0.18	0.64	1.21	6.18	1.18	-1.18	-4.49
C10H7I	1-Iodonaphthalene	55.90	1.65	0.90	0.42	9.93	2.51	-0.91	-3.99
C10H7I	2-Iodonaphthalene	56.20	-0.29	-0.12	-1.52	5.62	0.47	-3.43	-6.73
CNI	Cyanogen iodide	53.68	-0.92	0.27	1.02	9.82	-11.14	-4.66	-14.14
LiC15N3H15I	Li(I)N3I (JEPRUR)	21.20	0.11	11.48	-	-5.02	26.96	-156.97	-19.84
IO	Iodine oxide	41.84	-1.20	-12.04	-13.46	-16.80	-12.47	-7.95	-3.48
C2H3IO	Acetyl iodide	-30.20	3.11	0.01	3.61	0.23	9.42	3.56	3.21
C2H5IO	Iodomethyl methyl ether	-29.30	1.48	-0.72	1.39	1.54	-2.92	-2.84	-4.03
C3H5IO	1-Iodo-2-propanone	-31.20	-4.30	-3.28	-1.02	5.09	0.27	1.43	-1.53
C4H7IO	3-Iodo-2-butanone	-38.20	-2.75	-1.90	-1.49	6.84	3.41	4.51	2.83
C7H5IO	Benzoyl iodide	2.52	6.17	3.95	4.35	5.91	11.95	3.27	2.57
NIO	Nitrosyl iodide	26.80	0.07	-19.74	-4.61	-8.64	-0.05	-6.82	-8.10
C7H5IO2	2-Iodobenzoic acid	-48.47	7.45	1.66	2.31	12.58	5.31	5.50	2.90
C7H5IO2	3-Iodobenzoic acid	-52.34	3.30	4.75	1.61	7.91	1.12	1.79	-1.64
C7H5IO2	4-Iodobenzoic acid	-51.53	2.27	3.99	1.05	7.05	0.55	1.13	-2.15
LiC8H20IO4	Li(I)O4I (HARCEI)	-240.80	6.33	8.77	-	38.26	13.79	-138.45	10.22
LiH10IO5	Li(+)(H2O)5.I	-342.50	-20.68	-9.58	-	34.96	-10.93	17.34	22.66
IF	Iodine fluoride	-22.65	-4.13	-10.03	1.81	14.65	13.54	-5.72	13.35
CIF3	Trifluoroiodomethane	-140.49	0.81	-0.60	-0.04	2.52	7.82	7.22	12.27
C2H2IF3	1,1,1-Trifluoro-2-iodoethane	-155.05	3.82	1.68	4.58	16.14	5.52	17.19	12.84
IF5	Iodine pentafluoride	-200.84	-9.93	-7.10	-0.15	-2.10	295.27	28.45	331.69
C6IF5	Pentafluoroiodobenzene	-176.60	1.85	-0.67	6.44	19.52	8.81	-2.46	-5.40
IF7	Iodine heptafluoride	-229.70	7.27	7.28	18.28	3.97	422.92	2.89	465.77
NaI	Sodium iodide, cation	158.70	12.60	-17.47	-	-64.29	-1.33	3.40	3.31
NaI	Sodium iodide	-19.00	-2.75	-0.78	-	-0.81	18.88	-5.91	22.00
AlI	Aluminum iodide	16.24	3.13	2.12	-	-50.39	12.73	9.07	14.96
AlC3H9I	Al(III)C3I(-) (MAIMAL)	-90.80	-18.14	0.31	-	-11.77	-0.83	-10.40	-5.32
SiH3I	Iodosilane	-0.50	2.77	2.75	-	3.66	5.40	10.59	11.52
C2H5SI	Iodomethyl methyl sulfide	6.40	0.77	6.98	-1.53	7.40	-0.07	3.53	-8.20
ICl	Iodine chloride	4.57	0.48	-1.54	-4.71	6.21	-9.18	-4.10	-11.46
ICl	Iodine monochloride	4.18	0.87	-1.15	-4.32	6.60	-8.79	-3.71	-11.07
C2H4ICl	1,2-Chloroiodoethane	-11.40	4.06	5.64	3.29	11.03	2.33	3.52	-1.07
C4H4ICl	1-Chloro-4-iodobutadiene	44.40	-12.11	-8.75	-5.58	3.09	-10.12	-9.11	-14.82
KI	Potassium iodide	-30.00	4.81	-0.02	-	-4.63	11.23	-	12.13
KH10IO5	K(+)(H2O)5.I	-336.90	-29.00	-5.38	-	-12.78	-32.36	-	-78.62
KC13NH27IO5	K(I)O5NI (DUGHOC)	-250.70	1.71	4.83	-	-13.32	-31.00	-	9.04
CaH10IO5	Ca(++)(H2O)5.I	-236.10	-22.10	-7.97	-	-55.64	-67.49	-	-8.19
ZnC6N4H18I	Zn(II)N4I(+) (ZNETAM10)	83.50	-0.05	-0.38	-	17.18	38.65	19.86	81.09
GaI	Gallium iodide	6.91	8.43	10.35	-	-19.76	-11.65	-	7.15
GeC5H7IO2	GeO2I (IACGER)	-108.60	-31.42	-3.35	-	-17.21	17.11	-	45.47
GeC5NH12S2I	GeC2S2I (KADKUV)	-30.00	-6.63	4.62	-	31.60	32.45	-	79.73
C4As2H12I	As(V)IC2As(+) (FARRAR)	153.80	-1.93	0.18	-	22.77	31.33	-	31.28
IBr	Iodine bromide	9.77	1.34	-0.14	-	5.88	-3.77	2.62	-2.54
C4H4IBr	1-Bromo-4-iodobutadiene	57.40	-11.27	-9.77	-	4.98	-9.44	-12.14	-16.88
RbI	Rubidium iodide	-32.10	-23.00	8.08	-	4.08	16.56	-	8.30
SrH10IO5	Sr(II)(H2O)5.I	-238.20	-47.51	2.64	-	81.95	45.11	-	55.05
InI	Indium iodide	1.80	0.83	4.01	-	-9.00	14.47	-	9.11
SnI	Tin iodide	36.00	-17.06	-3.88	-	-9.14	6.08	-	0.02
SnC3H9I	Trimethyltin iodide	-19.70	-1.20	-1.11	-	-0.82	24.56	-	10.87
C2SbH6I	Sb(III)C2I (DOQWEL)	1.60	0.66	1.57	-	-4.70	7.66	-	13.06
I2	Iodine dimer	14.90	-1.36	1.65	4.62	5.84	4.93	9.32	6.32
Li2I2	Lithium iodide, dimer	-86.50	9.86	17.31	-	34.70	-2.59	-1302.43	-0.12
BeI2	Beryllium diiodide	-15.30	-13.64	1.02	-	0.89	0.11	-23.74	-8.62
CH2I2	Diiodomethane	27.00	-1.61	2.70	0.12	6.50	-5.52	-4.17	-10.20
C2H2I2	E-1,2-Diiodoethene	49.56	-4.49	-1.67	-0.63	5.39	-5.52	-6.76	-14.37
C2H2I2	Z-1,2-Diiodoethene	49.56	-2.82	-0.38	-0.26	13.19	-6.09	-5.97	-14.52
C2H4I2	1,2-Diiodoethane	17.50	-1.26	0.78	-0.45	5.79	-1.78	-2.40	-6.00
C3H6I2	1,2-Diiodopropane	8.50	2.02	2.11	1.73	10.09	3.50	3.62	1.14
C3H6I2	1,3-Diiodopropane	10.80	0.05	3.60	1.68	8.04	-1.64	0.17	-3.98
C4H8I2	1,2-Diiodobutane	2.90	2.34	4.35	2.15	8.99	2.43	5.17	2.41
C4H8I2	1,4-Diiodobutane	6.93	-1.81	1.90	-0.02	5.88	-4.90	-1.11	-5.07
C6H4I2	1,2-Diiodobenzene	60.00	-1.83	-1.71	-1.97	13.73	-6.04	-8.14	-15.33
Li2C12N4H32I2	Li(II)2I2N4 (SAJVAA)	-148.30	2.23	7.32	-	41.47	39.68	-1420.53	-374.41
C9NH5I2O	5,7-Diiodo-8-hydroxyquinoline	52.65	-4.35	-10.05	-11.95	4.17	-5.82	-19.06	-28.10
C2I2F4	1,2 Diiodotetrafluoroethane	-159.30	-3.43	-5.90	7.03	19.01	24.45	19.15	26.75
MgI2	Magnesium diiodide	-38.30	1.82	0.89	-	-6.28	-0.02	-1.58	3.52
AlC2H6I2	Al(III)C2I2(-) (CSIMAL)	-116.50	-12.59	0.64	-	-16.15	6.22	-8.38	23.06
SiI2	Silicon diiodide	22.00	-0.14	7.33	-	8.42	50.48	38.02	60.11
SiH2I2	Diiodosilane	-9.10	3.65	5.34	-	5.55	14.07	19.56	32.05
K2I2	Potassium iodide, dimer	-100.90	19.41	6.10	-	0.36	-0.27	-	-1.05
CaI2	Calcium diiodide	-61.70	3.67	3.87	-	1.71	-2.12	-	-0.07
CaC20N4H16I2	Ca(II)N4I2 (TAQQEH)	19.90	-4.57	27.07	-	44.26	62.56	-	48.41
CaC10N5H15I2	Ca(II)N5I2 (TANQOO)	18.60	-51.56	-35.26	-	27.79	11.70	-	14.47
ZnC10N2H10I2	Zn(II)N2I2 (ZNPYDI)	6.80	-2.41	5.55	-	21.07	50.22	16.99	88.31
ZnC2N4H8I2O2	Zn(II)O2I2 (ACAQAW)	-150.10	7.43	-3.03	-	68.13	55.61	27.70	94.09
GeI2	Germanium diiodide	11.20	-11.85	15.73	-	28.96	32.17	-	55.92
CAsH3I2	As(III)CI2 (DIMARS)	1.20	-10.70	1.85	-	12.25	11.12	-	8.88
C3AsH9I2	AsC3I (ZODJOR)	-1.50	24.57	0.86	-	7.23	9.69	-	-5.79
Rb2I2	Rubidium iodide, dimer	-101.70	-28.11	19.71	-	42.61	-14.05	-	-38.61
SrI2	Strontium diiodide	-65.00	7.39	6.18	-	-0.82	0.83	-	-0.71
SrC10N5H15I2	Sr(II)N5I2 (TANQUU)	4.10	-31.34	-16.74	-	46.02	-268.65	-	-275.62
SrC9N2H28I2O3	Sr(II)N2O2I2 (TAQPUW)	-282.60	-12.00	10.85	-	45.98	71.22	-	53.21
SrH8I2O4	cis-Sr(II)(H2O)4.I2	-326.80	-38.72	-1.46	-	50.56	24.57	-	41.54
SrC12H30I2O6	Sr(II)O6I2 (FOGRUP)	-384.70	-2.46	4.95	-	51.01	1.69	-	40.68
MoC10H10I2	Bicyclopentadienyl molybdenum diiodide	41.30	-1.15	24.06	-	-	14.51	-	-
MoC10H10I2	Mo(Cp)2I2	41.30	-35.69	9.73	-	-	22.55	-	-
MoI2O2	Molybdenum(VI) dioxide diiodide	-100.40	-17.85	3.53	-	-	-4.72	-	-
CdC5N3H15I2	Cd(II)N3I2 (JAQRUO)	-45.00	8.26	1.47	-	18.21	-	15.61	109.92
CdC2N4H8S2I2	Cd(II)S2I2 (ZZZAWD01)	-30.30	-7.00	4.14	-	16.59	-	5.15	99.35
InC8N2H21I2	In(III)I2N2C (DACJIA)	-44.20	-10.43	-1.07	-	-49.14	16.61	-	15.74
SnI2	Tin diiodide	2.00	2.45	-8.16	-	-17.23	10.57	-	3.40
SnC2H6I2	Dimethyltin diiodide	-23.10	-8.46	-9.32	-	0.03	11.63	-	23.30
SnC6H10S4I2O2	Sn(IV)S4I2 (CARSNB)	-133.60	22.47	21.60	-	103.58	-226.75	-	104.86
C2SbH6I2	Sb(III)C2I2(-) (ELECED)	-67.70	-6.80	-0.01	-	-41.21	30.46	-	21.23
C2H6TeI2	Te(IV)C2I2 (DIDMTE)	-12.90	9.67	14.86	-	2.02	15.11	-	28.40
C2N4H8TeS2I2	Te(II)S2I2 (FOBBAZ)	-1.70	-16.76	-29.02	-	-39.72	-26.54	-	-14.88
CHI3	Iodoform	50.40	-0.04	3.88	-0.79	10.21	-12.60	-8.85	-18.41
AlI3	Aluminum triiodide	-46.20	3.36	-0.17	-	6.30	16.48	-1.07	57.74
SiHI3	Triiodosilane	-17.80	5.23	7.15	-	8.78	21.69	26.53	51.87
Si2C12H27I3	SiSiI3 (MEFDEG)	-79.20	-11.63	-13.89	-	-26.62	28.10	49.01	98.63
GeCH3I3	GeCI3 (CUDKIV)	-33.60	6.60	11.40	-	21.06	31.02	-	67.26
GeC10H15I3	GeCI3 (BAFNIG)	-24.90	-12.51	-6.43	-	26.10	34.34	-	73.89
MoC12H24I3O3	Mo(III)I3O3 (FIRHUJ)	-138.20	-26.37	-17.75	-	-	-36.11	-	-
InI3	Indium triiodide	-28.80	6.82	11.44	-	10.57	10.70	-	3.34
SbI3	Antimony triiodide	-2.40	11.99	7.92	-	3.15	21.95	-	36.02
Al2C4N2H12I4	Al(III)I2N2 (DIMAAL)	-147.30	34.12	2.33	-	-19.71	32.89	39.48	99.87
SiI4	Silicon tetraiodide	-26.40	6.07	9.54	-	12.14	27.99	30.36	68.74
Si6C14H38I4	SiI2CSi (QUJSET)	-194.70	-8.14	-7.70	-	-21.07	22.77	-2.82	78.91
Al4C4H12S6I4	AlS3I (FAMLEK)	-322.30	24.61	0.72	-	80.25	87.54	-219.10	159.27
ZnI4	Zn(II)I4(2-) (BZDAZP)	-109.80	-24.53	-2.20	-	-27.05	41.65	-73.78	107.21
Ga2C6H14S2I4	Ga(III)2I4S2 (DIGZAU)	-139.80	-3.36	4.69	-	-51.34	4.78	-	21.63
Ga4C4H12S6I4	Ga(III)4I4S6 (CIFMOT)	-231.00	-7.80	-7.04	-	-422.26	-177.32	-	-60.75
GeI4	GeI4 (JEDXEV)	-24.20	5.89	7.11	-	17.48	27.84	-	81.31
GeI4	Germanium tetraiodide	-13.60	-4.71	-3.49	-	6.88	17.24	-	70.71
Ge2C4H4I4	Ge2C4I4 (IGECHD10)	23.20	-9.37	-14.12	-	10.71	28.52	-	53.21
CdI4	Cd(II)I4(2-) (HIBRUF)	-109.90	-20.12	-0.80	-	-58.37	-	-24.38	71.06
InI4	In(III)I4(-) (AHOMIT)	-126.60	-29.50	-6.86	-	-75.12	-10.08	-	-8.23
SbI4	Sb(III)I4(-) (PICOIA)	-79.20	-0.36	1.79	-	-53.70	32.69	-	18.97
Sb2I4	Sb2I4	0.90	8.88	-4.27	-	6.22	22.33	-	45.93
TeI4	Te(II)I4(2-) (DAMFIG)	-75.60	-10.15	-5.19	-	-105.34	24.48	-	9.16
C6H5TeI4	Te(IV)CI4(-) (IJOJAS)	-46.40	-2.02	6.92	-	-64.23	15.18	-	29.36
Al2I6	Aluminum triiodide dimer	-117.00	0.48	-2.21	-	64.95	9.01	-9.78	124.41
In2I6	Indium triiodide, dimer	-75.20	-15.24	1.55	-	-269.37	-15.12	-	-29.65
SbI6	SbI6(-)	-63.60	-10.83	1.83	-	6.68	74.02	-	147.88
TeI6	Te(IV)I6(2-) (CEMFEF10)	-87.00	-21.44	14.84	-	-113.61	33.67	-	51.40
Te2I10	Te(IV)I6(2-) (IZOWAV)	-111.90	-14.44	-28.09	-	-163.99	2.53	-	47.37
Cs	Cesium, cation	108.50	2.36	-3.36	-	-15.92	-17.49	-	-15.58
Cs	Cesium, 2P(u) - 6s(0)6p(1)	33.00	-0.11	-0.70	-	0.63	0.59	-	0.40
Cs	Cesium, 2S(g) - 6s(1)6p(0)	0.00	0.00	0.00	-	0.00	0.00	-	0.00
Cs	Cesium, atom	18.70	0.00	0.00	-	0.00	0.00	-	0.00
Cs	Cesium, anion	5.90	7.29	27.32	-	-13.31	28.63	-	31.50
CsCH3	Methyl cesium	12.20	-12.84	12.01	-	67.71	20.24	-	59.34
CsO	Cesium oxide (CsO)	15.00	0.68	-0.40	-	-23.32	-1.91	-	-19.81
CsHO	Cesium hydroxide	-62.00	4.52	5.10	-	33.92	19.11	-	17.00
CsC26H24O2	Cs(I)(C6)2O2(+) (WIVRAU)	54.90	-27.39	2.71	-	32.40	-285.46	-	31.44
CsNO3	Cesium nitrate	-89.40	16.69	-9.07	-	-19.27	-28.40	-	-35.34
CsH8O4	Cs(+)(H2O)4	-136.90	-20.51	-0.09	-	-55.08	-51.24	-	-80.22
CsC12H24O6	Cs(I)O6(+) (CSTHXD)	-193.40	14.36	0.37	-	197.41	-164.25	-	31.62
CsC17H29O6	Cs(I)(Cp)O6 (QEXTOC)	-262.40	-7.98	-0.29	-	93.06	-201.38	-	77.22
CsC18N2H36O6	Cs(I)O6N2(+) (CSCRYP10)	-176.40	-13.66	-1.94	-	144.70	-209.15	-	272.11
CsC24H48O12	Cs(0)O8 (DUBCIM)	-471.80	-49.43	-59.10	-	166.69	-337.68	-	115.15
CsF	Cesium fluoride	-85.20	4.51	3.26	-	9.38	44.51	-	12.42
CsH6O3F	Cs(+)(H2O)3.F	-271.30	-3.42	-3.54	-	-23.02	12.93	-	-18.94
CsSO4	Cesium sulfate, anion	-237.00	18.04	15.27	-	-7.01	0.36	-	80.07
CsCl	Cesium chloride	-57.40	6.65	-5.48	-	6.29	8.89	-	-9.84
CsCl	Cesium chloride, anion	-67.90	26.60	7.01	-	11.14	24.73	-	14.19
CsH6ClO3	Cs(+)(H2O)3.Cl	-247.40	-4.76	-8.47	-	-36.02	-15.71	-	-41.33
CsBr	Cesium bromide	-50.00	-4.10	-5.00	-	-8.42	5.52	-	3.29
CsBr	Cesium bromide, anion	-62.50	40.51	4.58	-	-1.05	19.74	-	24.33
CsH6BrO3	Cs(+)(H2O)3.Br	-238.20	-13.02	-3.00	-	-43.47	-11.18	-	-30.81
CsI	Cesium iodide	-36.30	-4.41	-7.22	-	-14.66	9.67	-	4.75
CsI	Cesium iodide, anion	-50.80	10.25	2.63	-	-7.47	21.14	-	21.47
CsH6IO3	Cs(+)(H2O)3.I	-223.30	-12.08	-4.76	-	-36.00	-9.16	-	-31.61
Cs2	Cesium, dimer	25.70	-16.03	-6.14	-	-31.67	-19.03	-	-2.81
Cs2	Cesium, dimer, anion	14.79	-0.59	-8.30	-	-20.78	-50.89	-	-16.17
Cs2O	Cesium oxide (Cs2O)	-22.00	5.44	-2.91	-	-7.65	17.30	-	-5.86
Cs2H2O2	Cesium hydroxide dimer	-164.40	20.67	3.18	-	47.32	26.99	-	19.77
Cs2C12H10O2	Cs2O2 (ELOKOF)a	-145.70	-3.74	-26.25	-	140.84	-204.00	-	74.64
Cs2SO4	Cesium sulfate	-225.40	-6.57	-7.29	-	-40.02	-51.32	-	-29.50
Cs2Cl2	Cesium chloride, dimer	-172.10	41.35	-3.74	-	5.76	16.55	-	-17.64
Cs2Br2	Cesium bromide, dimer	-152.80	0.58	1.06	-	-31.08	-14.30	-	0.96
Cs2I2	Cesium iodide, dimer	-124.30	13.71	4.05	-	-26.85	-10.53	-	-27.23
Cs2C24H48I2O12	CsO6I2 (NELMEW)	0.00	-646.89	-658.57	-	-621.87	-972.37	-	-649.70
Cs2I3	Cs2I3 anion	-181.50	-14.54	1.65	-	-40.88	23.58	-	-3.96
Cs4C16H36O4	Cs(I)O3 (QQQAWS01)	-473.60	23.15	8.93	-	298.30	-171.89	-	268.25
Ba	Barium, dication	396.80	-1.49	-8.09	-	0.10	0.27	-	0.29
Ba	Barium, cation	164.70	-36.23	9.39	-	-0.77	-0.92	-	-0.81
Ba	Barium, atom	42.50	-4.00	-28.11	-	-2.65	-4.50	-	-4.65
BaC10N2H12O8	Barium EDTA WARNING	-686.00	229.90	43.02	-	-422.08	-402.25	-	-329.91
BaS	Barium sulfide	9.00	-2.28	5.75	-	-0.92	-0.11	-	0.92
BaCl	Barium monochloride	-34.00	-3.59	6.00	-	-5.19	-2.22	-	-1.51
BaCl2	Barium dichloride	-125.70	23.29	6.34	-	2.65	1.25	-	0.92
BaBr2	Barium dibromide	-101.50	0.17	3.16	-	0.35	0.16	-	0.90
BaI2	Barium diiodide	-72.40	-5.79	-2.55	-	0.36	0.20	-	0.51
La	Lanthanum, cation	231.30	-128.20	-128.20	-128.20	-128.20	-128.20	-	-
La	Lanthanum, atom	104.50	-1.40	-1.40	-1.40	-1.40	-1.40	-	-
LaC3H9	Trimethyl lanthanum	27.10	-801.11	-778.37	-848.39	-801.67	-767.95	-	-
LaC15H15	Tricyclopentadienyl lanthanum(III)	35.90	-310.56	-657.01	-736.01	-646.90	-656.49	-	-
LaC4N4	Lanthanum(II) tetracyanide 2E	0.00	0.00	0.00	0.00	0.00	0.00	-	-
LaN6H18	La(II)(NH3)6	225.60	-602.45	-657.15	-735.96	-548.34	-632.36	-	-
LaH12O6	Lanthanum(III) hexaquo	283.20	-703.06	-702.25	-778.33	-648.94	-724.83	-	-
LaH12O6	La(II)(H2O)6 2Tg	0.00	50.20	41.95	0.00	0.00	42.06	-	-
LaH12O6	La(II)(H2O)6	-6.50	-552.27	-511.21	-681.82	-488.98	-512.12	-	-
LaC15H25O8	La(III)O8 (AQACAL)	-536.10	-676.61	-732.30	-715.20	-669.18	-673.90	-	-
LaC12H18O12	La(III)O9(3-) (PEWJIK)	-717.80	-720.43	-805.90	-738.31	-731.23	-724.18	-	-
LaC8N3H18O14	La(III)O11 (POHDUL)	-490.80	-545.50	-587.37	-660.43	-590.19	-638.67	-	-
LaC10N3H20O14	La(III)O11 (CABLAS)	-478.00	-531.35	-581.55	-646.55	-583.59	-627.93	-	-
LaF	Lanthanum(I) fluoride	-16.90	-308.93	-289.08	-278.70	-263.73	-240.74	-	-
LaOF	Lanthanum(III) oxide fluoride	-138.80	-854.72	-402.56	-639.38	-701.49	-683.14	-	-
LaF3	Lanthanum(III) trifluoride	-288.30	-648.39	-618.31	-572.77	-538.41	-465.32	-	-
LaF4	Lanthanum(III) tetrafluoride, anion	-477.50	-620.34	-597.20	-525.78	-488.82	-386.58	-	-
LaF6	Lanthanum(III) hexafluoride	-388.00	-730.69	-733.61	-595.81	-568.81	-395.31	-	-
LaCl	Lanthanum(I) chloride	23.20	3091.54	4801.57	-342.60	-328.64	-319.14	-	-
LaClO	Lanthanum(III) oxide chloride	-104.60	-819.28	-447.34	-697.15	-758.23	-756.65	-	-
LaC16N2H32Cl2O	La(III)O5N2Cl2(+) (TESQOX)	-237.30	-475.70	-696.46	-731.61	-617.99	-624.55	-	-
LaC6N12H24Cl2O	La(III)O6Cl2(+) (SEZFAE)	-426.90	-618.01	-770.49	-851.17	-691.06	-704.73	-	-
LaCl3	Lanthanum(III) trichloride	-163.00	-554.62	-777.90	-769.04	-732.92	-707.64	-	-
LaC9H20Cl3O5	La(III)O5Cl3 (WIJGOL)	-423.00	-546.08	-773.85	-761.69	-711.79	-706.24	-	-
LaC10H20Cl3O5	La(III)O5Cl3 (YICCES)	-410.10	-546.32	-773.38	-759.99	-707.28	-709.46	-	-
LaCl4	Lanthanum(III) tetrachloride, anion	-299.90	-523.70	-816.13	-797.54	-753.23	-722.14	-	-
LaCl4	Lanthanum(III) tetrachloride	-303.30	-520.30	-812.73	-794.14	-749.83	-718.74	-	-
LaCl6	Lanthanum(III) hexachloride	-266.30	-490.69	-905.90	-856.63	-798.40	-760.63	-	-
LaBr3	Lanthanum(III) tribromide	-131.60	-500.02	-784.55	-	-790.00	-699.26	-	-
LaBr4	Lanthanum(III) tetrabromide	-258.90	-501.34	-834.39	-	-829.81	-709.38	-	-
LaBr6	Lanthanum(III) hexabromide	-219.10	-611.44	-964.04	-	-904.08	-724.76	-	-
LaC16H22IO2	La(III)(Cp)2O2I (WELPAE)	-135.30	-370.59	-724.87	-747.05	-662.90	-667.18	-	-
LaI4	Lanthanum(III) tetraiodide	-187.20	-519.89	-969.50	-884.77	-918.38	-723.50	-	-
LaI6	Lanthanum(III) hexaiodide	-137.20	-648.13	-1128.76	-953.45	-967.58	-719.88	-	-
La2	Lanthanum, dimer	71.10	206.10	205.76	205.76	205.76	205.75	-	-
La2Cl7	Dilanthanum heptachloride, anion	-523.40	-1016.31	-1598.15	-1580.54	-1484.96	-1437.29	-	-
Lu	Lutetium, cation	223.80	-121.70	-121.70	-121.70	-121.70	-121.70	-	-
Lu	Lutetium, atom	102.10	0.00	0.00	0.00	0.00	0.00	-	-
LuC13H24	Lu(III)(Cp)C3(-) (CUTGUT)	-40.80	-534.52	-863.41	-891.72	40.80	-869.05	-	-
LuC16H36	Lu(III)C4(-) (FAZDIT)	-59.80	-672.36	-865.74	-993.49	-937.90	-887.89	-	-
LuC17H21	Lu(Cp)(C8) (LAWREG)	3.50	-173.10	-819.59	-901.50	-827.26	-842.49	-	-
LuC15NH22	Lu(III)(Cp)2CN (PAGGUZ)	11.80	-199.74	-789.34	-902.71	-816.22	-798.71	-	-
LuC34N2H30	Lu(III)(Cp)2N2(-) (TABCOO)	61.80	-654.06	-807.48	-883.67	-835.67	-787.23	-	-
LuC27N3H36	Lu(III)C3N3 (CILCUV)	100.70	-617.51	-897.03	-950.57	-918.25	-859.17	-	-
LuC16H25O	Lu(Cp)2CO (BTHFLU)	-43.50	-201.58	-755.28	-882.84	-804.43	-796.02	-	-
LuC19H23O	Lu(III)(Cp)3O (DEYYOV)	-33.10	18.90	-707.73	-854.45	-742.03	-752.51	-	-
LuC20NH26O	Lu(III)(Cp)2NO (JENNEV)	-38.90	-560.16	-773.77	-869.94	-794.71	-738.56	-	-
LuC21NH28O	Lu(C8)CNO (DELSIW)	4.10	-561.90	-844.37	-835.95	-772.87	-1219.13	-	-
LuC15H21O6	Lu(III)O6 (LUTMHP)a	-414.30	-645.43	-751.65	-877.24	-701.06	-724.75	-	-
LuC20N5H18O8	LuN3O6 (BAGBUH)	-229.00	-359.09	-747.69	-853.98	-742.10	-743.75	-	-
LuH18O9	Lu(III)(H2O)9(3+) (BUVVUJ)	34.00	-532.75	-729.83	-909.07	-700.28	-834.22	-	-
LuC8H12O12	Lu(III)O8(-) (OGEYEE)	-755.10	-526.25	-726.13	-788.92	-702.50	-754.90	-	-
LuC6N6S6	Lu(III)N6(3-) (PUKRUI)	4.00	-692.94	-968.84	-957.22	-974.84	-960.31	-	-
LuC18N2H28Cl	Lu(Cp)2N2Cl (BIVBIR)a	-76.50	-272.67	-773.02	-876.44	-772.64	-736.32	-	-
LuC14H18ClO	Lu(III)(Cp)2OCl (FATGIQ10)	-111.50	-147.22	-774.98	-866.09	-784.14	-788.71	-	-
LuC28H30ClO2	Lu(Cp)2O2Cl (AXOMUV)	-129.60	-475.06	-801.68	-891.89	-807.01	-816.74	-	-
LuC8H20Cl3O4	Lu(III)O4Cl3 (EWIQIK)	-397.30	-372.57	-859.55	-874.67	-793.20	-819.91	-	-
LuC24N2H28Br	Lu(III)(Cp)2BrN2 (HAFWIU)	-21.90	-163.15	-795.24	-	-789.94	-768.38	-	-
LuC28N5H32IO	Lu(III)N5OI(+) (ESECIO)	86.40	-559.20	-811.11	-891.61	-781.88	-733.95	-	-
LuC12H32I2O4	Lu(III)O4I2(+) (ESECEK)	-246.50	-694.43	-977.95	-891.64	-711.38	-704.70	-	-
Hg	Mercury, dication	690.84	-13.77	-10.98	-	-9.71	-5.48	-0.12	-11.57
Hg	Mercury, cation	255.20	2.04	1.05	-	3.22	-29.70	1.63	-32.74
Hg	Mercury, atom	14.69	0.00	0.00	-	0.00	0.00	0.00	0.00
HgH	Mercury hydride	57.20	1.30	-20.96	-	-20.03	-3.83	2.60	-21.47
HgCH3	Methylmercury	40.00	-2.46	-12.34	-	-10.28	-4.91	-10.25	-13.86
HgC2H6	Dimethylmercury, cation	233.90	8.88	-20.90	-	-0.48	-21.15	-19.22	-15.69
HgC2H6	Dimethylmercury	22.30	-1.04	-4.45	-	6.07	5.07	0.66	-12.14
HgC4H10	Diethylmercury	17.80	-5.35	-0.29	-	-2.07	1.94	-4.14	-5.69
HgC6H14	Di-n-propylmercury	8.20	-5.01	-1.06	-	-2.66	-0.48	-2.61	-3.39
HgC6H14	Diisopropylmercury	9.70	-7.86	3.48	-	-7.06	6.09	-0.83	13.11
HgC12H10	Diphenylmercury	93.80	-13.82	-14.46	-	4.48	7.24	1.40	7.63
HgC2N2	Mercuric cyanide	91.00	-12.61	0.41	-	2.08	-6.77	-2.27	-21.94
HgC9NH12O	Hg(II)CN(+) (BAVMUG)	138.60	10.31	5.41	-	8.70	23.41	24.14	53.67
HgC8H6O2	Hg(II)C2 (BEGVEO)	17.50	-1.99	-13.00	-	21.71	47.70	19.26	22.67
HgC4N2H7O2	Hg(II)N2 (HGACAM)	-19.40	9.20	-9.92	-	-19.93	14.05	11.78	40.91
HgC4H6O4	Hg(II)O2 (HGACET10)	-170.30	6.36	-5.80	-	-14.96	3.06	15.40	46.27
HgF	Mercury fluoride	1.00	-8.46	-17.33	-	-14.29	-13.51	-4.39	-26.97
HgF2	Mercury difluoride	-70.20	8.30	7.72	-	19.15	16.01	21.98	3.33
HgS	Mercury sulfide	58.90	7.33	6.92	-	67.29	53.27	10.99	45.47
HgC4N4H6S2	Hg(II)S2N2 (ENHGTC10)	121.70	-28.55	-6.59	-	-58.94	-39.89	-68.16	3.68
HgC4H6S2O4	Hg(II)S2 (AQONOJ)	-163.80	14.72	13.91	-	10.61	31.90	-19.43	22.04
HgC10N2H20S4	Hg(II)S4 (HGETCB10)	-9.20	23.79	-3.41	-	1.50	38.67	-13.30	62.48
HgC4N6H8S4	Hg(II)S4 (HGTHUR)	76.40	-18.38	-4.28	-	-14.43	-4.97	-46.88	42.19
HgCl	Mercury chloride	20.10	-5.95	-8.42	-	-22.56	-25.20	-7.53	-28.89
HgCH3Cl	Methylmercuric chloride	-12.50	7.40	6.78	-	9.10	-0.04	2.45	-5.51
HgC2H5Cl	Ethylmercuric chloride	-15.00	5.46	8.45	-	5.16	-1.40	0.62	-1.76
HgCl2	Hg(II)Cl2 (BITHIV10)	-32.00	6.71	9.00	-	-0.66	-12.84	-3.46	-4.94
HgCl2	Mercury dichloride	-34.97	9.68	11.97	-	2.31	-9.87	-0.49	-1.97
HgC2N6H10S2Cl2	Hg(II)Cl2S2 (CTSCHG)	11.40	-9.11	-8.45	-	-27.70	-15.27	-22.72	28.47
HgCl3	Hg(II)Cl3(-) (DOTLIH)	-133.40	1.04	-3.59	-	-36.13	-31.78	-28.29	-21.36
HgCl4	Hg(II)Cl4(2-) (BEGZIW)	-144.80	-1.61	-8.89	-	-57.98	-34.74	-42.91	-23.16
HgCl4	[Hg(II)Cl4](=)	-144.80	-1.61	-8.89	-	-57.98	-34.74	-42.91	-23.16
HgBr	Mercury bromide	24.90	-8.88	-9.42	-	-23.45	-30.61	-6.88	-13.04
HgCH3Br	Methylmercuric bromide	-4.40	5.50	4.63	-	3.32	-6.61	1.34	7.18
HgC2H5Br	Ethylmercuric bromide	-7.20	3.92	6.73	-	-0.56	-7.74	-0.27	11.13
HgBr2	Hg(II)Br2 (ACNHGB)	-23.60	5.79	4.96	-	-3.33	-20.35	0.90	26.70
HgBr2	Mercury dibromide	-20.40	2.58	1.76	-	-6.54	-23.55	-2.31	23.49
HgBr4	Hg(II)Br4(2-) (BOPGOC11)	-123.90	-7.17	-7.69	-	-67.90	-35.08	-48.53	35.65
HgCH3I	Methylmercuric iodide	5.21	6.19	2.21	-	4.28	15.94	2.89	8.27
HgC2H5I	Ethylmercuric iodide	3.30	3.62	3.56	-	-0.45	13.80	0.33	11.11
HgI2	Mercury diiodide	-4.10	9.56	-0.38	-	-0.13	23.20	1.45	25.21
HgC2N4H8S2I2	Hg(II)S2I2 (HGITUR)	-10.50	-7.76	-9.38	-	-5.48	27.85	-26.40	60.21
HgI4	Hg(II)I4(2-) (DUFHOB10)	-87.40	-16.59	-6.04	-	-63.90	41.94	-61.29	54.94
Hg2	Mercury dimer, cation	244.30	-21.15	-4.40	-	-14.93	-27.38	3.14	-34.31
Hg2	Mercury, dimer	26.00	1.98	1.01	-	-0.83	2.10	2.08	1.98
Hg2C4O4F6	Hg(I)HgO (HGFLAC10)	-463.30	23.51	3.02	-	-15.60	53.50	71.45	101.51
Hg2CH2Cl2	Hg(II)CCl (CLHGMA)	-18.10	12.10	12.48	-	21.68	-4.85	0.68	-16.44
Hg2Cl6	Hg(II)Cl4(2-) (DEYMUP)	-222.40	0.72	0.54	-	-125.27	-93.16	-85.13	-32.79
Hg2C4N2H4I4	Hg(II)NI2 (EWOREN)	27.20	4.01	7.76	-	-39.46	41.21	-17.37	83.99
Hg3C2HCl3O	Hg(II)CCl (BIYFIY)	-42.30	-6.63	3.68	-	8.89	-14.16	-12.11	-7.66
Hg3C2HBr3O	Hg(II)CBr (BIYFOE)	-27.10	-2.66	3.60	-	0.78	-26.61	-7.82	37.73
Tl	Thallium (+++)	1347.80	10.90	-6.43	-	2.11	-0.42	-	-1.37
Tl	Thallium, dication	658.40	-17.16	-4.86	-	-1.53	1.13	-	3.11
Tl	Thallium, cation	184.40	3.16	23.35	-	20.65	-3.70	-	-3.32
Tl	Thallium, atom	43.55	-1.99	-40.41	-	-145.40	-56.10	-	-22.76
TlC2H6	Tl(III)C2(+) (DMTLAZ)	208.20	21.93	12.79	-	45.80	36.85	-	55.06
TlC3H9	Tl(III)C3 (TMETTL)	47.40	1.70	16.72	-	74.44	46.20	-	82.92
TlC5H5	Thallium cyclopentadienyl	43.50	8.10	-8.10	-	28.73	51.75	-	44.96
TlC9N3H21	Tl(I)N3(+) (DUCDIO)	140.50	29.00	6.41	-	9.60	53.55	-	70.17
TlC6N6H24	Tl(III)N6(3+) (BOWKIH)	632.80	77.33	19.92	-	213.22	175.13	-	261.59
TlC8N6H18	Tl(III)N4C2(+) (LUWWIJ)	260.30	19.02	-25.39	-	100.70	81.74	-	117.25
TlC7H13O2	Tl(III)C2O2 (MTLACA)	-45.00	1.51	8.84	-	1.21	115.96	-	149.01
TlC27N3H18O3	Thallium tris-8-quinolinol	71.00	26.81	-8.91	-	250.48	276.32	-	118.16
TlH7O4	TlOH.3(H2O)	-176.00	-43.32	-27.53	-	24.49	13.88	-	14.59
TlH8O4	Tl(I)(H2O)4	-69.60	-24.81	5.43	-	49.81	-6.63	-	39.89
TlH12O6	Tl(III)(H2O)6	498.70	2.41	-4.88	-	233.52	153.44	-	153.20
TlC6H9O6	Thallium(III) tris-acetate	-232.90	3.08	19.03	-	232.21	242.26	-	284.00
TlC8H12O8	Tl(III)O8(-) (THACTH)	-395.10	-3.55	10.01	-	259.90	262.51	-	296.44
TlC10N2H12O8	Thallium(III)(EDTA)	-318.90	8.81	-5.96	-	248.86	74.64	-	329.76
TlH10O5F	[Tl(III)F(H2O)5](2+)	162.60	-6.38	-1.24	-	107.37	148.10	-	184.41
TlH8O4F2	trans-Tl(III)F2(H2O)4(+)	-89.80	-5.90	1.44	-	227.62	166.76	-	206.72
TlC3NH6S2	Tl(I)S2 (MDTCTL)	7.60	-0.10	-2.78	-	17.20	50.03	-	29.73
TlC6H12S3	Tl(I)S3(+) (SITYAV)	130.80	-3.24	12.02	-	44.33	33.76	-	29.77
TlC15N3H12S3O3	Tl(III)O3S3 (JIVQEK)	93.80	15.24	11.16	-	105.77	194.26	-	70.59
TlC12H8S4	Tl(III)S4(-) (TUBMIM)	15.10	-8.44	-5.28	-	27.47	99.17	-	127.79
TlC9N3H18S6	Tl(III)S6 (MSCTHL)	32.50	30.64	22.90	-	68.84	138.37	-	194.10
TlCl	Thallium chloride, cation	209.00	3.53	-4.04	-	11.36	-5.48	-	1.41
TlCl	Thallium chloride	-16.20	-4.43	-0.04	-	0.35	9.48	-	-3.79
TlH10ClO5	[Tl(III)Cl(H2O)5](2+)	172.30	-11.22	-6.65	-	17.36	-67.26	-	134.20
TlH8Cl2O4	trans-Tl(III)Cl2(H2O)4(+)	-53.00	-18.17	-3.75	-	86.90	74.16	-	88.92
TlCl4	Tl(III)Cl4(-) (ENCOTL)	-146.20	10.57	2.97	-	83.23	97.85	-	91.01
TlCl5	Tl(III)Cl5(2-) (DAKWUI)	-155.20	-3.69	0.95	-	80.19	100.68	-	83.66
TlBr	Thallium bromide, cation	203.30	8.38	29.81	-	18.34	4.00	-	4.45
TlBr	Thallium bromide	-9.00	8.11	5.30	-	-10.14	-5.91	-	4.57
TlH10BrO5	[Tl(III)Br(H2O)5](2+)	175.10	-18.83	-14.67	-	-26.01	53.45	-	-7.18
TlC8N4S4Br	Tl(III)S4Br(2-) (BIHHUV)	106.00	-41.37	-43.53	-	0.11	44.49	-	98.63
TlH8Br2O4	trans-Tl(III)Br2(H2O)4(+)	-41.40	-21.44	-4.42	-	8.86	-3.05	-	81.10
TlC10N2H10Br3	Tl(III)N2Br3 (CEJMOT)	27.00	22.49	6.74	-	86.68	36.36	-	123.32
TlBr4	Tl(III)Br4(-) (CAFSUX)	-115.60	3.98	11.40	-	23.03	20.00	-	105.43
TlBr5	Tl(III)Br5(2-) (BAQWUL)	-121.90	-8.23	4.35	-	8.25	37.86	-	110.42
TlBr6	Tl(III)Br6(3-) (FEQXII)	-56.00	-23.19	-7.03	-	2.05	55.63	-	119.17
TlI	Thallium iodide	1.70	16.41	2.20	-	-14.37	3.90	-	-4.89
TlH10IO5	[Tl(III)I(H2O)5](2+)	174.80	-90.95	17.97	-	38.25	7.04	-	54.50
TlH8I2O4	trans-Tl(III)I2(H2O)4(+)	-31.40	-24.54	-7.62	-	56.89	26.19	-	39.40
TlI4	Tl(III)I4(-) (BOKHUE)	-80.30	5.50	2.14	-	-0.54	62.25	-	77.03
Tl2Cl2	Thallium chloride dimer	-49.40	-19.48	4.29	-	-16.37	14.57	-	-1.09
Pb	Lead, cation	217.60	-23.79	-4.81	-	-12.83	-1.42	-	-1.65
Pb	Lead, atom	46.62	-6.86	0.00	-	0.00	0.00	-	0.00
PbH	Lead hydride	56.50	2.47	2.53	-	-2.67	-5.55	-	-15.90
PbH4	Lead tetrahydride (plumbane)	59.70	1.76	-0.08	-	-0.89	-11.37	-	3.39
PbC3H9	Trimethyllead, cation	200.07	-11.19	0.00	-	9.83	8.93	-	11.78
PbC3H9	Trimethyllead	46.66	-10.67	-3.57	-	-13.24	-12.41	-	-14.18
PbC4H12	Pb(IV)C4 (VADRAU)	30.10	-4.02	2.41	-	-0.20	-2.25	-	-4.05
PbC4H12	Tetramethyllead	32.50	-6.42	0.01	-	-2.59	-4.65	-	-6.44
PbC7H18	t-Butyltrimethyllead	6.92	2.52	5.43	-	6.43	7.78	-	19.51
PbC8H20	Tetraethyllead	18.00	-11.38	-3.66	-	-9.24	-15.47	-	-7.45
PbC10H10	Bicyclopentadienyllead (plumbocene)	76.70	40.81	-0.18	-	36.66	17.23	-	22.94
PbC16N2H26	Pb(II)(Cp)2N2 (TODHOJ01)	72.30	32.98	-3.00	-	24.02	20.55	-	35.05
PbO	Lead oxide	16.80	-14.84	25.72	-	4.51	34.25	-	12.31
PbC7NH6O2	Pb(II)O2(+) (AMBOPB)	123.30	-30.85	-3.33	-	-4.75	-14.03	-	-6.41
PbC14N2H12O4	Pb(II)O4 (ABZOPB)	-128.40	-12.85	14.78	-	29.36	19.70	-	50.39
PbC6N6H6O5	Pb(II)O3N2 (LEWPIM)	-48.00	-42.71	-14.97	-	13.82	-47.36	-	-17.05
PbC12H14O6	Pb(IV)O6C (NESTAG)	-225.80	1.28	17.37	-	6.85	2.72	-	97.31
PbF	Lead fluoride	-19.18	-30.51	-8.22	-	-1.92	-0.99	-	-3.48
PbF2	Lead difluoride	-104.00	-39.93	2.35	-	14.35	3.96	-	9.83
PbS	Lead sulfide	31.50	6.58	-18.48	-	8.40	9.22	-	0.46
PbC4H12S	Pb(CH3)3(CH3S)	22.40	-2.87	11.54	-	4.39	8.10	-	-1.47
PbH2SF3	Pb(+)F3.H2S	104.30	-52.79	-17.55	-	-22.20	-3.21	-	92.49
PbC2H4S2	Pb(II)S2 (DISWIL)	4.10	21.81	18.11	-	15.66	13.49	-	-13.91
PbC4N2H12S2	Pb(II)N2S2 (XUSSUZ)	-16.40	41.05	20.36	-	8.98	-10.70	-	3.20
PbC14N2H28S4	Pb(II)S4 (IPTCPB)	-41.00	38.51	17.68	-	32.05	42.67	-	52.66
PbC8N4S4	Pb(II)S4(2-) (KAJMUD)	110.10	-29.64	-34.19	-	-21.72	-30.61	-	-48.41
PbC6N2H12S4O2	Pb(II)O2N2 (ICLMSX)	-16.40	-12.56	-4.51	-	-11.60	-87.88	-	57.62
PbCl	Lead chloride, cation	178.20	-8.63	-1.94	-	-3.79	-12.33	-	-18.44
PbCl	Lead chloride	3.60	-0.46	-6.60	-	-2.11	1.44	-	-19.07
PbC3H9Cl	Trimethyllead chloride	-1.90	20.10	9.41	-	5.06	2.99	-	-2.16
PbCl2	Lead dichloride, cation	195.10	19.55	-7.62	-	-10.24	-22.88	-	-11.29
PbCl2	Lead dichloride	-41.60	13.44	7.90	-	1.86	-9.72	-	-35.40
PbH4S2Cl2	Pb(IV)Cl2.2(H2S)	453.70	11.69	-10.69	-	-38.86	-10.57	-	28.14
PbCl4	Lead tetrachloride	-132.00	163.42	100.56	-	70.12	65.25	-	81.99
PbC6H5Cl5	Pb(IV)Cl5C(2-) (FEBGOI01)	-123.20	68.13	-15.96	-	-13.32	-6.54	-	4.51
PbBr	Lead bromide	16.95	-3.57	1.61	-	-9.73	-10.10	-	-10.53
PbBr2	Lead dibromide	-24.95	13.14	10.41	-	-5.74	-13.05	-	-8.91
PbC4H12S2Br2O2	Pb(II)Br2O2 (BRDMSP)	-117.70	-26.61	-10.95	-	-34.24	-49.70	-	66.15
PbI	Lead iodide	25.75	-12.43	-2.42	-	-27.38	6.15	-	-1.87
PbI2	Lead diiodide	-0.76	-3.85	3.88	-	-16.45	21.97	-	9.49
PbC12H24I2O6	Pb(II)O6I2 (TOJPIR)	-267.70	-2.85	-6.93	-	45.49	25.43	-	89.40
PbI6	Pb(IV)I6(2-) (FOLLIB)	-67.20	-15.41	1.93	-	-85.98	38.99	-	81.01
Pb2	Lead, dimer	79.50	7.49	-23.53	-	-20.57	-5.59	-	-21.64
Pb2C6H18	Hexamethyldiplumbane	38.71	18.86	-12.49	-	10.90	11.26	-	6.67
Pb2C8N4S4	Pb(II)S3 (GIGBIH)	217.20	-7.29	-17.02	-	-14.49	-53.59	-	-67.96
Bi	Bismuth, dication	606.10	6.12	-1.59	-	-17.27	15.69	-	-14.33
Bi	Bismuth, cation	218.10	19.47	23.98	-	7.33	-5.50	-	5.07
Bi	Bismuth, atom	50.10	0.00	0.00	-	0.00	0.00	-	0.00
BiH3	Bismuth trihydride	25.60	2.70	2.84	-	-11.63	156.35	-	163.51
BiC3H9	Trimethylbismuth	46.10	-2.26	-1.49	-	-3.07	-28.56	-	42.12
BiC6H15	Triethylbismuth	51.60	-22.06	-13.30	-	-25.16	-61.11	-	-18.58
BiC18H15	Triphenylbismuth	138.60	-5.26	-1.77	-	-1.28	-47.67	-	-43.52
BiNH4	BiH2-NH2	48.10	0.14	-7.41	-	-8.25	-34.62	-	88.72
BiC6H9O6	Bi(III)O6 (JUJVUF)	-253.10	-14.10	3.42	-	49.12	-225.68	-	-290.14
BiC16N4H24O8	Bi(III)O4N4(-) (HADRAG)	-326.00	-4.55	-9.70	-	38.71	-323.85	-	-245.34
BiF	Bismuth fluoride	-7.02	-0.98	25.51	-	14.10	-35.30	-	-20.91
BiC2H6F	Dimethyl bismuth fluoride	-14.80	7.08	6.88	-	14.62	-47.66	-	14.60
BiC24H20F	Bi(V)C4F (ILIKAP)	171.70	5.51	-3.68	-	75.03	-153.53	-	-94.64
BiF2	Bismuth difluoride	-47.20	-6.38	-1.12	-	-1.27	-111.58	-	-74.31
BiC18H15F2	Bi(V)C2F3 (XULFUF)	76.10	2.12	-5.80	-	92.00	-181.65	-	-203.25
BiF3	Bismuth trifluoride	-89.50	5.97	1.88	-	5.97	-85.16	-	-59.67
BiF4	BiF4(-)	-230.00	18.96	2.96	-	46.95	-134.56	-	-158.08
BiF6	BiF6(-)	-224.90	-16.46	17.80	-	149.86	-469.72	-	-231.62
BiC4N2H12S2	Bi(III)N2S2(+) (FEMWUP)	145.90	13.04	-2.24	-	14.35	-91.67	-	-35.44
BiC6N3H18S3	Bi(III)N3S3 (FEMWOJ)	4.10	10.37	-3.71	-	-11.55	-103.85	-	-62.84
BiC10H11S4O2	Bi(III)S4C (BENXUN)	-10.80	25.16	5.78	-	19.88	-100.70	-	-53.00
BiC6N12H24S6	Bi(III)S6(3+) (CLBITU)	546.40	-13.28	-20.56	-	13.60	-274.73	-	-185.42
BiC6H9S6O3	Bi(III)S6 (FEXMAW)	-82.90	40.17	9.65	-	27.62	-175.19	-	-23.54
BiCl	Bismuth chloride	6.00	20.23	12.40	-	11.06	-24.31	-	-43.12
BiC2H6Cl	Dimethyl bismuth chloride	0.80	7.52	9.49	-	10.50	-19.49	-	31.98
BiC4H10Cl	Diethyl bismuth chloride	-8.70	6.54	14.63	-	7.93	-27.89	-	2.47
BiC11N2H11Cl2	Bi(III)N2CCl2 (EDIGED)	28.40	-4.11	9.69	-	4.51	-79.59	-	-132.61
BiCl3	Bi(III)Cl3 (FAPYOK)	-40.40	-9.63	-9.94	-	-2.22	-0.45	-	-24.76
BiCl3	Bismuth trichloride	-40.40	-9.63	-9.94	-	-2.22	-0.45	-	-24.73
BiCl4	Bi(III)Cl4(-) (FERCBI10)	-160.80	2.40	2.16	-	1.89	-26.04	-	-62.43
BiCl4	BiCl4(-)	-160.40	2.00	1.76	-	1.49	-26.44	-	-62.83
BiCl6	BiCl6(-)	-120.70	30.34	6.85	-	37.49	-104.20	-	-60.24
BiCl6	Bi(III)Cl6(3-) (ACAYAF)	-127.40	32.69	4.90	-	14.70	121.56	-	-61.35
BiSe	Bismuth selenide	42.00	4.89	-1.47	-	6.47	-3.50	-	-42.65
BiC16N2H15Br2	Bi(III)CN2Br2 (BIMHUA)	68.40	1.83	5.46	-	-17.70	-56.01	-	-107.40
BiBr3	Bismuth tribromide	-23.50	2.32	-5.28	-	-20.21	140.63	-	16.78
BiC8H20S4Br3	Bi(III)S4Br3 (KIGDIN)	-86.80	5.31	20.47	-	-58.01	-177.21	-	-156.48
BiBr6	Bi(III)Br6(3-) (DEJLUZ)	-95.10	11.93	1.82	-	-48.61	90.02	-	36.44
BiI2Cl2	Bi(III)Cl2I2(-) (JAJFEG)	-126.20	-13.10	5.31	-	-33.36	41.93	-	-97.80
BiI3	Bismuth triiodide	2.50	-9.07	3.20	-	-26.36	28.01	-	49.28
BiC15N3H15I3	Bi(III)N3I3 (BIMCUV)	71.30	-6.38	9.62	-	-24.44	-149.58	-	-197.72
BiI4	Bi(III)I4(-) (PICIBI)	-92.90	-4.99	8.94	-	-61.96	157.39	-	132.94
BiI6	Bi(III)I6(3-) (KOQCAU)	-44.10	-19.71	-22.24	-	-82.25	146.99	-	193.82
Bi2	Bismuth, dimer	52.50	15.09	10.12	-	4.33	143.05	-	2.71
Bi2F4	Bi2F4	-127.50	18.73	-11.30	-	87.64	-403.56	-	-342.08
Bi2F6	Bi2F6	-200.80	-6.41	-9.09	-	47.78	-502.67	-	-510.99
Bi2Cl4	Bi2Cl4	-61.40	-12.67	-11.33	-	-24.16	-84.21	-	-118.26
Bi2Cl6	Bi2Cl6	-91.80	-27.92	-12.99	-	-33.09	-98.00	-	-145.21
Bi2Cl8	Bi(III)Cl5(2-) (KAMWOK)	-284.20	4.07	7.31	-	-7.28	-159.25	-	-199.33
Bi2Br4	Bi2Br4	-39.40	4.17	-3.34	-	-52.96	-121.35	-	-43.00
Bi2Br6	Bi2Br6	-54.90	-2.23	-6.07	-	-75.74	-214.65	-	-139.24
Bi2I4	Bi2I4	-5.10	-11.89	4.47	-	-58.14	-97.62	-	29.96