Average Errors in Heats of Formation

This analysis uses 1373 compounds of the elements H, C, N, O, F, P, S, Cl, and Br, only. The 6-31G(d) basis set for these elements was used.

			Calculated error for various methods
Mol. No.	Molecule	Exp. H.o.F	HF 6-31G	B3LYP	AM1	PM3	PM6
1	Methane	-17.9	6.6	-1.2	6.6	4.9	5.6
2	Acetylene	54.3	9.2	7.6	9.2	-3.6	2.4
3	Ethylene	12.5	5.8	0.8	5.8	4.2	3.3
4	Methylmethylene	90.3	-3.1	-0.2	-3.1	-1.7	-10.0
5	Ethane	-20.2	3.7	-3.3	3.7	2.1	4.4
6	Propyne	44.4	5.8	3.3	5.8	-4.2	1.0
7	Allene	45.6	6.6	-0.7	6.6	1.4	-8.1
8	Cyclopropene	66.2	9.9	3.0	9.9	1.9	-5.3
9	Allyl	40.0	-10.5	-1.7	-10.5	-0.4	-2.1
10	Propene	4.9	4.2	-1.2	4.2	1.5	0.7
11	Cyclopropane	12.7	4.3	-1.3	4.3	3.5	-1.5
12	Propane	-24.8	2.2	-4.4	2.2	1.2	3.9
13	Diacetylene	113.0	5.1	2.5	5.1	-10.6	-2.1
14	Vinylacetylene	72.8	2.5	0.1	2.5	-6.5	-3.7
15	1,3-Butadiene	26.0	5.3	0.4	5.3	5.0	2.5
16	2-Butyne	34.7	3.1	-0.1	3.1	-5.0	0.4
17	Cyclobutene	37.5	6.4	0.8	6.4	0.2	-3.7
18	1,2-Butadiene	38.8	5.2	-2.2	5.2	-0.9	-8.7
19	1-Butyne	39.5	4.7	2.7	4.7	-3.9	1.7
20	Methylenecyclopropane	47.9	3.7	-3.0	3.7	-3.4	-12.1
21	Bicyclobutane	51.9	9.5	2.1	9.5	17.3	7.6
22	Methyl cyclopropene	58.2	6.8	-0.7	6.8	-0.9	-8.1
23	Isobutene	-4.3	4.7	-1.3	4.7	0.9	-0.8
24	trans-2-Butene	-3.0	3.5	-2.3	3.5	-0.8	-0.5
25	cis-2-Butene	-1.9	5.8	-0.2	5.8	-0.7	-0.6
26	1-Butene	-0.2	5.6	0.7	5.6	1.9	1.4
27	Cyclobutane	6.8	2.9	-2.7	2.9	-10.6	-10.3
28	Isobutane	-32.4	3.5	-2.9	3.5	2.8	4.9
29	n-Butane	-30.4	1.8	-4.4	1.8	1.2	4.3
30	Cyclopentadiene	32.1	6.4	1.6	6.4	-0.4	0.0
31	Cyclopentene	8.3	3.0	-0.5	3.0	-5.3	-3.2
32	Isoprene	18.0	7.9	3.0	7.9	4.1	1.3
33	1,trans-3-Pentadiene	18.1	7.3	2.3	7.3	3.1	1.0
34	1,cis-3-Pentadiene	19.1	5.0	-0.7	5.0	1.9	0.4
35	1,4-Pentadiene	25.3	3.8	0.6	3.8	1.2	-1.9
36	Methylene cyclobutane	29.1	3.8	-1.4	3.8	-9.5	-14.0
37	Bicyclo(2.1.0)-pentane	37.3	5.3	-0.4	5.3	0.4	-5.8
38	Spiropentane	44.3	4.0	-1.9	4.0	-1.3	-11.1
39	1,2-Dimethyl cyclopropene	46.4	8.0	0.0	8.0	0.2	-6.1
40	Cyclopentane	-18.3	1.3	-2.9	1.3	-5.7	-1.5
41	2-Methyl-2-butene	-9.9	5.8	-0.9	5.8	-2.3	-2.4
42	trans-2-Pentene	-7.9	2.5	-2.9	2.5	-0.9	0.0
43	cis-2-Pentene	-6.1	3.5	-3.2	3.5	-1.6	-1.0
44	cis-Dimethylcyclopropane	1.3	2.5	-3.4	2.5	0.1	-3.5
45	Neopentane	-40.3	5.4	-0.8	5.4	4.4	5.3
46	n-Pentane	-35.1	0.6	-5.2	0.6	0.6	4.1
47	Benzene	19.8	1.2	-3.0	1.2	3.6	4.4
48	Fulvene	47.5	10.4	5.3	10.4	8.6	6.2
49	1,4-Cyclohexadiene	25.0	3.1	0.9	3.1	-5.6	-6.3
50	1,3-Cyclohexadiene	25.4	3.8	0.2	3.8	-5.1	-5.7
51	(E)-1,3,5-Hexatriene	40.1	3.9	-1.7	3.9	4.9	1.1
52	(Z)-1,3,5-Hexatriene	41.1	4.9	-0.8	4.9	4.5	1.0
53	Cyclohexene	-1.1	1.3	-1.6	1.3	-3.9	-2.9
54	1-Methyl cyclopentene	-1.1	2.4	-1.6	2.4	-6.1	-4.5
55	3-Methyl cyclopentene	2.3	2.1	-1.2	2.1	-5.0	-3.5
56	4-Methyl cyclopentene	3.5	1.0	-2.3	1.0	-6.6	-5.0
57	1,2-Dimethylcyclobutene	19.8	2.3	-4.4	2.3	-3.7	-7.8
58	1,5-Hexadiene	20.1	2.9	0.1	2.9	0.9	-1.7
59	Bicyclopropyl	30.9	5.3	0.9	5.3	5.1	-5.9
60	Cyclohexane	-29.5	0.4	-3.3	0.4	-1.6	2.0
61	2,3-Dimethyl-2-butene	-16.8	7.3	-1.1	7.3	-5.2	-2.9
62	2,3-Dimethyl-1-butene	-15.7	6.7	0.8	6.7	3.3	2.0
63	3-Methyl-2-pentene	-14.8	5.1	-2.3	5.1	-0.8	-1.3
64	4-Methyl-1-pentene	-11.8	3.2	-1.3	3.2	2.5	1.9
65	1-Hexene	-10.1	1.4	-2.8	1.4	1.0	1.3
66	3-Methyl pentane	-41.1	2.9	-3.4	2.9	1.9	5.4
67	n-Hexane	-39.9	-0.5	-6.0	-0.5	-0.1	3.9
68	Toluene	12.0	1.7	-3.4	1.7	2.0	2.2
69	Cycloheptatriene	43.2	6.7	1.2	6.7	-0.8	-5.8
70	Norbornadiene	59.7	9.0	5.0	9.0	-1.0	-2.7
71	1-Methyl cyclohexene	-19.4	11.0	7.4	11.0	4.9	5.4
72	Norbornane	-12.4	2.4	0.1	2.4	-1.4	1.8
73	1,2-Dimethyl cyclopentene	-9.9	2.9	-1.9	2.9	-7.1	-4.9
74	1-Ethyl cyclopentene	-6.0	2.0	-1.7	2.0	-5.4	-3.3
75	Methyl-cyclohexane	-37.0	1.4	-2.3	1.4	0.0	2.8
76	1,1-Dimethyl cyclopentane	-33.1	4.2	0.1	4.2	-2.9	-0.6
77	1,2-trans-Dimethyl cyclopentane	-32.7	2.5	-1.6	2.5	-3.3	-0.6
78	1,3-cis-Dimethyl cyclopentane	-31.9	1.6	-2.4	1.6	-4.1	-1.6
79	1,2-cis-Dimethyl cyclopentane	-31.0	2.9	-1.2	2.9	-3.0	0.0
80	Ethyl cyclopentane	-30.4	1.2	-2.5	1.2	-4.6	-0.9
81	1-Heptene	-14.9	0.2	-3.5	0.2	0.3	1.1
82	2,2-Dimethyl pentane	-49.3	5.2	-0.8	5.2	3.9	6.2
83	2,2,3-Trimethyl butane	-48.7	7.9	1.0	7.9	4.9	6.8
84	2,4-Dimethyl pentane	-48.3	6.8	-0.2	6.8	3.2	5.8
85	3,3-Dimethyl pentane	-48.2	6.7	0.1	6.7	5.3	7.4
86	2,3-Dimethyl pentane	-47.6	5.6	-0.8	5.6	4.2	7.3
87	2-Methyl hexane	-46.6	1.2	-4.4	1.2	1.1	4.9
88	3-Methyl hexane	-46.0	1.9	-4.0	1.9	1.3	5.2
89	3-Ethyl pentane	-45.3	4.6	-1.8	4.6	1.0	5.9
90	n-Heptane	-44.9	-1.5	-6.6	-1.5	-0.6	3.8
91	Styrene	35.3	2.4	-2.2	2.4	3.8	3.0
92	Cyclooctatetraene	70.7	5.4	3.1	5.4	-4.1	-12.3
93	Cubane	148.7	9.2	2.3	9.2	-35.0	-42.2
94	m-Xylene	4.1	2.1	-3.7	2.1	0.6	-0.2
95	p-Xylene	4.3	2.0	-3.8	2.0	0.4	0.4
96	o-Xylene	4.6	2.3	-3.8	2.3	0.9	1.2
97	Ethylbenzene	7.2	0.6	-4.0	0.6	2.2	3.0
98	1,5-Cyclooctadiene	13.7	17.1	13.3	17.1	3.1	-0.9
99	4-Vinyl cyclohexene	16.6	2.9	1.7	2.9	-1.9	-4.4
100	Bicyclo(2.2.2)-octane	-24.1	3.3	1.4	3.3	-3.8	-1.4
101	2,5-Dimethyl 2,4-hexadiene	-4.6	5.5	-2.9	5.5	-3.9	-4.6
102	3,4-Dimethyl-(Z,Z)-2,4-hexadiene	-0.9	5.7	-0.7	5.7	-3.9	-6.1
103	3,4-Dimethyl-(E,E)-2,4-hexadiene	-0.5	7.4	-0.9	7.4	-3.8	-5.8
104	3,4-Dimethyl-(E,Z)-2,4-hexadiene	0.7	5.2	-1.7	5.2	-5.1	-7.4
105	4-Octyne	14.4	-0.7	-2.1	-0.7	-4.6	1.5
106	3-Octyne	14.9	-1.1	-2.5	-1.1	-5.2	1.3
107	2-Octyne	15.2	-1.4	-2.9	-1.4	-6.4	0.3
108	1-Octyne	19.3	0.9	0.5	0.9	-5.4	1.6
109	Ethylcyclohexane	-41.1	0.8	-2.8	0.8	-0.8	2.8
110	1-Octene	-19.8	-0.8	-4.2	-0.8	-0.2	1.0
111	2,2,3,3-Tetramethyl butane	-54.0	11.8	4.5	11.8	6.6	7.4
112	2,2-Dimethyl hexane	-53.7	3.7	-2.0	3.7	2.8	5.6
113	2,2,4-Trimethyl pentane	-53.6	7.4	0.4	7.4	3.0	5.4
114	2,5-Dimethyl hexane	-53.2	2.9	-2.7	2.9	2.4	5.8
115	3,3-Dimethyl hexane	-52.6	5.5	-0.8	5.5	3.6	6.7
116	2,4-Dimethyl hexane	-52.4	3.4	-2.5	3.4	2.0	5.9
117	2,3,4-Trimethyl pentane	-52.0	8.2	1.4	8.2	4.4	7.5
118	2,2,3-Trimethyl pentane	-51.7	6.9	0.0	6.9	2.9	5.6
119	2-Methyl heptane	-51.5	0.1	-5.0	0.1	0.6	4.8
120	3-Ethyl-3-methyl pentane	-51.4	9.3	2.1	9.3	4.4	8.6
121	2,3-Dimethyl hexane	-51.1	3.2	-2.8	3.2	2.3	5.7
122	3,4-Dimethyl hexane	-50.9	5.8	-0.9	5.8	1.9	6.5
123	3-Methyl heptane	-50.8	0.9	-4.6	0.9	0.7	5.1
124	4-Methyl heptane	-50.7	0.9	-4.7	0.9	0.6	4.9
125	3-Ethyl-2-methyl pentane	-50.5	6.6	-0.1	6.6	1.3	6.6
126	3-Ethyl hexane	-50.4	3.8	-2.2	3.8	2.3	5.9
127	n-Octane	-49.9	-2.4	-7.1	-2.4	-1.0	3.8
128	alpha-Methyl styrene	28.3	2.7	-2.2	2.7	2.6	0.0
129	Cyclopropyl benzene	36.0	3.9	0.3	3.9	6.2	0.4
130	1,3,5-Trimethyl cyclohexane	-51.5	3.0	-0.5	3.0	2.9	4.3
131	cis-cis-trans-1,3,5-Trimethyl cyclohexane	-49.4	3.2	-0.5	3.2	1.9	3.4
132	3,3-Diethylpentane	-55.4	8.0	0.9	8.0	3.7	8.2
133	n-Nonane	-54.7	-3.5	-7.8	-3.5	-1.6	3.6
134	Naphthalene	36.1	0.1	-4.9	0.1	4.5	4.0
135	Azulene	73.5	8.1	-8.1	8.1	7.7	2.7
136	2a,4a,6a,6b-Tetrahydrocyclopentapentalene	53.1	11.5	13.9	11.5	-4.7	-5.9
137	1-Butynl benzene	59.4	0.6	-1.2	0.6	0.0	3.3
138	Tricyclo[6.2.0.0]deca-1(8),2,6-triene	74.0	3.6	-4.3	3.6	-2.6	-11.8
139	Bulvalene	79.9	11.1	7.4	11.1	-3.1	-17.8
140	Diisopropenyldiacetylene	118.1	5.0	-1.0	5.0	-3.4	-3.0
141	1,4-Dicyclopropylbuta-1,3-diyne	134.3	7.9	4.5	7.9	4.0	-2.8
142	Tetralin	6.2	-0.2	-3.4	-0.2	-2.3	-2.0
143	Dispiro[2.2.2.2]deca-4,9-diene	72.3	2.2	-1.1	2.2	-1.2	-16.1
144	1,2,6,7-Cyclodecatetraene	85.1	10.3	2.5	10.3	-5.5	-23.8
145	1,2,4,5-Tetramethylbenzene	-11.3	4.1	-3.9	4.1	-1.3	-1.0
146	1,2,3,5-Tetramethyl benzene	-10.3	6.5	-1.9	6.5	-1.9	-2.0
147	1,2,3,4-Tetramethyl benzene	-8.6	5.3	-3.2	5.3	-2.7	-1.8
148	tert-Butyl benzene	-5.4	5.3	0.1	5.3	5.6	5.5
149	(2-Methylpropyl) benzene	-5.2	1.3	-3.0	1.3	3.8	4.0
150	(1-Methylpropyl) benzene	-4.2	2.1	-2.5	2.1	4.0	4.8
151	Tetrahydrotriquinacene	3.0	4.8	5.5	4.8	-10.5	-8.5
152	1,2,3,4-Tetramethylfulvene	19.9	3.9	-3.9	3.9	-2.6	-5.1
153	Adamantane	-31.9	2.3	3.0	2.3	-2.9	-1.3
154	Perhydrotriquinacene	-24.5	4.8	4.5	4.8	-10.7	-6.8
155	Camphene	-6.8	11.2	8.6	11.2	5.0	3.1
156	1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene	-5.9	4.7	-2.6	4.7	-6.2	-6.0
157	trans-Decalin	-43.5	0.8	-0.5	0.8	-1.1	1.3
158	cis-Decalin	-40.5	9.6	7.8	9.6	3.2	4.3
159	Spiro(4-5)decane	-34.7	0.8	-1.0	0.8	-7.8	-4.6
160	4-Methyl-1-(1-methylethyl)-cyclohexene	-26.6	2.3	-1.2	2.3	-3.0	-3.0
161	1-Methyl-4-(1-methylethyl)-cyclohexene	-26.5	7.1	2.9	7.1	-1.2	-3.1
162	Butyl cyclohexane	-51.0	-1.1	-3.9	-1.1	-1.9	2.6
163	Pentyl cyclopentane	-45.2	-1.7	-4.4	-1.7	-6.2	-1.2
164	(E)-2,2,5,5-Tetramethyl-3-hexene	-39.9	11.4	2.4	11.4	6.0	4.1
165	(Z)-2,2,5,5-Tetramethyl-3-hexene	-30.3	10.9	4.2	10.9	1.0	0.1
166	1-Decene	-29.8	-2.7	-5.3	-2.7	-1.1	1.0
167	2,2,5,5-Tetramethylhexane	-68.0	8.6	2.8	8.6	6.3	7.9
168	3,3,4,4-Tetramethylhexane	-63.5	17.1	8.7	17.1	7.6	11.4
169	n-Decane	-59.7	-4.5	-8.4	-4.5	-2.0	3.6
170	Pentamethylbenzene	-16.1	7.9	0.2	7.9	-3.2	-2.0
171	Pentyl cyclohexane	-55.9	-2.1	-4.5	-2.1	-2.4	2.5
172	1,1,4-Trimethylcycloheptane	-50.3	9.7	4.1	9.7	1.5	1.6
173	Hexyl cyclopentane	-50.1	-2.8	-5.0	-2.8	-6.7	-1.3
174	Undecane	-64.6	-5.5	-9.0	-5.5	-2.6	3.6
175	Acenaphthylene	61.6	4.9	-1.6	4.9	11.4	8.8
176	Biphenylene	100.5	3.2	-5.3	3.2	9.2	-2.1
177	Acenaphthene	37.4	0.9	-4.1	0.9	1.3	-0.5
178	Biphenyl	43.5	-1.2	-4.7	-1.2	4.4	3.5
179	Hexamethylbenzene	-18.5	13.2	-1.1	13.2	-7.2	-5.4
180	Hexylcyclohexane	-60.8	-3.1	-5.1	-3.1	-2.9	2.4
181	n-Duodecane	-69.2	-6.7	-9.9	-6.7	-3.3	3.2
182	Fluorene	41.8	3.2	-0.8	3.2	7.0	5.9
183	Tridecane	-74.5	-7.5	-10.2	-7.5	-3.6	3.4
184	Tri-t-butylmethane	-56.2	30.4	16.2	30.4	6.1	4.0
185	Phenanthrene	49.5	0.0	-5.2	0.0	5.4	4.8
186	Anthracene	55.2	1.2	-5.8	1.2	6.3	4.3
187	Diphenylethyne	92.0	2.1	0.3	2.1	6.1	7.7
188	9-Methyl-9H-fluorene	35.4	3.6	-0.2	3.6	8.7	7.3
189	9,10-Dihydro-phenanthrene	37.1	0.1	-3.6	0.1	0.9	-0.3
190	Stilbene	53.4	3.9	-1.0	3.9	7.6	7.3
191	Octalene	131.8	5.1	1.2	5.1	-11.2	-28.5
192	1,2,3,4-Tetrahydrophenanthrene	22.1	0.2	-3.9	0.2	0.1	-0.5
193	4,4'-Dimethylbiphenyl	26.6	0.9	-4.3	0.9	2.6	0.6
194	Bibenzyl	32.4	3.4	0.4	3.4	7.2	6.0
195	1,4,5,8-Tetramethynaphthalene	19.5	8.4	-2.9	8.4	-2.6	-4.2
196	1,2,3,4,5,6,7,8-Octahydro-anthracene	-8.9	0.0	-2.2	0.0	-6.5	-6.5
197	Diadamantane	-34.9	2.8	7.5	2.8	-3.8	-5.1
198	1,3,5,7-Tetrahydroadamantane	-68.0	10.6	10.9	10.6	7.9	2.8
199	Octylcyclohexane	-70.7	-5.1	-6.4	-5.1	-3.9	2.3
200	n-Nonylcyclopentane	-64.9	-5.8	-6.8	-5.8	-8.2	-1.6
201	Cyclotetradecane	-57.2	-0.7	-5.3	-0.7	-13.8	-7.3
202	(E)-3,4-Di-tert-butyl-3-hexene	-40.2	21.0	8.4	21.0	-7.0	-5.9
203	Tetradecane	-79.4	-8.5	-10.8	-8.5	-4.1	3.3
204	3,3,4,4-Tetraethylhexane	-63.5	22.0	9.8	22.0	-0.2	7.1
205	Octamethylhexane	-59.4	30.9	15.9	30.9	4.8	4.6
206	4-Methylphenanthrene	46.8	3.6	-3.8	3.6	5.5	3.1
207	4-Methyldiadamantane	-43.5	4.4	9.0	4.4	-1.5	-4.5
208	6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-Indene	-41.7	23.6	19.1	23.6	18.6	17.3
209	1-Methyldiadamantane	-39.9	4.4	8.4	4.4	-3.1	-6.0
210	3-Methyladamantane	-37.6	1.6	5.8	1.6	-5.4	-7.3
211	n-Nonylcyclohexane	-75.6	-6.1	-7.0	-6.1	-4.5	2.2
212	Pentadecane	-84.8	-9.0	-10.9	-9.0	-4.1	3.8
213	Pyrene	53.9	1.1	-5.3	1.1	10.0	7.5
214	Fluoranthene	69.8	-0.7	-6.8	-0.7	10.0	6.9
215	4,5,9,10-Tetrahydropyrene	21.6	8.9	5.9	8.9	6.9	3.5
216	2,7-Dimethylphenanthrene	34.2	-0.4	-6.9	-0.4	1.8	0.0
217	9,10-Dimethylphenanthrene	40.0	1.9	-6.2	1.9	-0.9	-0.4
218	[2.2]Metacyclophane	40.7	23.2	14.1	23.2	11.8	-1.9
219	(2.2)Metaparacyclophane	52.2	10.7	1.6	10.7	2.7	-5.7
220	[2.2]Paracyclophane	58.5	18.0	6.5	18.0	1.9	-7.5
221	1,2,3,6,7,8-Hexahydropyrene	9.7	10.7	10.7	10.7	-0.3	-4.0
222	Tricyclo[8.2.2.2]-hexadecane	-36.4	26.4	20.1	26.4	-3.3	-6.4
223	Decylcyclohexane	-80.5	-7.1	-7.6	-7.1	-5.0	2.1
224	n-Undecylcyclopentane	-74.7	-7.8	-8.0	-7.8	-9.2	-1.7
225	1-Hexadecene	-59.4	-8.7	-9.0	-8.7	-4.1	0.6
226	Undecylcyclohexane	-85.4	-8.1	-8.2	-8.1	-5.5	2.0
227	n-Dodecylcyclopentane	-79.6	-8.8	-8.6	-8.8	-9.7	-1.8
228	Heptadecane	-94.2	-11.5	-12.6	-11.5	-5.6	3.1
229	p-Terphenyl	66.6	-3.1	-6.0	-3.1	5.8	3.3
230	3,4,5,6-Tetramethylphenanthrene	38.3	4.6	-7.7	4.6	-3.1	-7.7
231	2,5-Diphenyl-1,5-hexadiene	68.0	2.1	-0.4	2.1	2.8	-3.2
232	[3.3]Paracyclophane	30.9	4.8	-1.3	4.8	-1.3	-7.3
233	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-benzene	13.7	15.8	9.2	15.8	14.0	9.1
234	Dodecylcyclohexane	-90.4	-9.1	-8.8	-9.1	-6.0	2.0
235	n-Tridecylcyclopentane	-84.6	-9.8	-9.2	-9.8	-10.2	-1.9
236	Octadecane	-99.1	-12.5	-13.3	-12.5	-6.1	3.0
237	1,1,2,2-Tetra-t-butylethane	-59.9	37.7	18.4	37.7	-1.4	0.3
238	2,6-Diphenyl-1,6-heptadiene	61.9	1.2	-0.5	1.2	3.0	-1.6
239	n-Tridecylcyclohexane	-95.3	-10.1	-9.4	-10.1	-6.5	1.9
240	n-Tetradecylcyclopentane	-89.5	-10.8	-9.9	-10.8	-10.7	-1.9
241	Nonadecane	-104.0	-13.5	-13.9	-13.5	-6.6	2.9
242	9,10-Dihydro-9,10[1',2']benzanthracene	76.9	6.9	4.5	6.9	7.9	3.2
243	3,9-Dimethylbenz[a]anthracene	45.1	6.6	-1.2	6.6	10.2	7.0
244	5,6-Dimethyl chrysene	62.7	3.0	-6.9	3.0	-0.9	-2.4
245	9,10-Dimethyl-1,2-benzanthracene	66.3	4.3	-6.8	4.3	0.5	-2.6
246	1,3,5-Tris(t-butyl) pentalene	3.4	21.3	13.9	21.3	17.7	7.4
247	Hexacyclopropylethane	111.5	43.8	35.8	43.8	30.4	-10.8
248	Tetra-tert-butyltetrahedrane	6.2	32.5	22.0	32.5	34.1	9.5
249	meso-3,4-Dicyclohexyl-2,5-dimethylhexane	-71.6	0.9	-3.3	0.9	-14.7	-8.9
250	Tetradecylcyclohexane	-100.2	-11.1	-10.0	-11.1	-7.0	1.8
251	Eicosane	-108.9	-14.5	-14.5	-14.5	-7.1	2.9
252	1,8-Paracyclophane	6.9	8.6	4.5	8.6	4.8	2.3
253	Pentadecylcyclohexane	-105.1	-11.0	-9.6	-11.0	-7.0	2.4
254	Hexadecylcyclopentane	-99.3	-10.9	-9.5	-10.9	-12.0	-1.2
255	1,1'-Diphenyl-1,1'-bicyclopentyl	26.6	16.4	13.0	16.4	1.9	0.4
256	DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane	-50.4	33.2	25.8	33.2	2.3	-2.4
257	Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl hexane	-58.4	39.6	32.5	39.6	11.3	6.5
258	n-Hexadecylcyclohexane	-110.1	-13.1	-11.2	-13.1	-8.0	1.6
259	p-Quaterphenyl	91.4	-6.7	-9.0	-6.7	5.5	1.3
260	1,1'-Diphenyl-1,1'-bicyclohexyl	10.4	13.8	9.9	13.8	6.9	2.9
261	6,6'-Paracyclophane	-18.5	7.4	5.8	7.4	6.1	6.6
262	Tetraphenylmethane	93.9	14.5	10.3	14.5	20.7	11.1
263	9,9'-Bi-9H-fluorene	78.9	18.6	17.1	18.6	31.0	24.3
264	1,1,2,2-Tetraphenylethane	85.4	5.9	5.3	5.9	14.8	9.9
265	1,1,1,2-Tetraphenylethane	87.3	13.9	10.5	13.9	20.1	11.5
266	2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane	-33.3	19.8	11.5	19.8	14.5	8.1
267	11-n-butyl docosane	-141.8	-11.5	-10.5	-11.5	-6.1	6.9
268	5-n-butyl docosane	-140.4	-12.9	-11.9	-12.9	-7.5	5.5
269	9,9'-Dimethyl-9,9'-bifluorene	77.4	22.4	17.5	22.4	31.2	19.8
270	1,1-Diphenyl-1,1-bicyclooctyl	16.6	28.1	19.5	28.1	6.5	-1.3
271	11-Decyl heneicosane	-167.3	-16.9	-14.0	-16.9	-8.5	6.8
272	2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) octane	-60.6	30.5	20.2	30.5	17.4	9.3
273	Dotriacontane	-166.5	-28.1	-23.5	-28.1	-14.8	0.4
274	4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane	-50.8	16.7	5.1	16.7	5.9	-1.5
275	Water	-57.8	15.5	13.9	15.5	4.4	3.5
276	Carbon monoxide	-26.4	-6.7	5.1	-6.7	6.7	12.7
277	Formaldehyde	-26.0	1.2	0.3	1.2	-8.2	5.3
278	Methanol	-48.1	6.1	3.8	6.1	-3.8	-0.2
279	Ketene	-11.4	2.5	0.0	2.5	2.2	-7.1
280	Acetaldehyde	-39.7	-0.4	-1.4	-0.4	-4.5	1.5
281	Ethylene oxide	-12.6	3.0	-1.1	3.0	4.4	2.5
282	Ethanol	-56.2	4.8	2.8	4.8	-0.7	1.3
283	Dimethyl ether	-44.0	-0.5	-3.9	-0.5	-4.4	-1.8
284	Acetone	-52.0	-1.3	-2.2	-1.3	-1.4	-2.4
285	Propanal	-45.5	-0.4	-0.9	-0.4	-3.9	3.0
286	Trimethylene oxide	-19.3	-0.9	-3.1	-0.9	-7.5	-9.8
287	Isopropanol	-65.1	4.8	2.5	4.8	-0.7	-2.1
288	Propanol	-61.2	3.7	1.7	3.7	-2.5	-0.2
289	Methyl ethyl ether	-51.7	-2.2	-5.2	-2.2	-1.3	-0.5
290	Furan	-8.3	4.5	-0.9	4.5	4.2	0.0
291	Acetyl acetylene	15.6	3.3	5.1	3.3	-6.8	0.4
292	Crotonaldehyde	-24.0	-3.0	-2.5	-3.0	-5.0	0.9
293	2,3-Dihydrofuran	-17.3	-0.5	-2.6	-0.5	-7.6	-10.0
294	Divinyl ether	-3.3	2.9	-0.6	2.9	2.5	-4.0
295	Methyl ethyl ketone	-57.1	-2.8	-3.3	-2.8	-0.4	-0.4
296	Isobutanal	-51.6	-0.6	-1.0	-0.6	-3.2	4.0
297	Butanal	-48.9	-3.0	-3.2	-3.0	-5.9	1.5
298	Tetrahydrofuran	-44.0	-2.3	-3.0	-2.3	-7.4	-7.4
299	t-Butanol	-74.7	6.2	4.1	6.2	3.4	-0.4
300	Diethyl ether	-60.3	0.2	-3.0	0.2	0.6	-1.2
301	Cyclopentanone	-46.0	-4.3	-2.8	-4.3	-9.2	-7.9
302	Diethyl ketone	-61.6	-4.8	-4.9	-4.8	0.0	1.3
303	Tetrahydropyran	-53.4	-3.1	-4.0	-3.1	-4.1	-5.0
304	t-Butyl methyl ether	-67.8	1.2	-2.1	1.2	3.6	-2.0
305	Phenol	-23.0	4.2	2.0	4.2	1.3	1.9
306	Cyclohexanone	-54.0	-5.3	-3.3	-5.3	-6.2	-5.8
307	Di-isopropyl ether	-76.3	1.4	-1.6	1.4	6.2	-0.8
308	Benzaldehyde	-8.8	-4.9	-4.6	-4.9	-1.9	5.8
309	m-Cresol	-31.9	5.4	2.6	5.4	0.9	-0.1
310	o-Cresol	-30.7	4.2	1.0	4.2	1.0	1.5
311	p-Cresol	-29.9	4.1	1.1	4.1	-1.1	-0.2
312	Anisole	-17.3	-1.5	-4.7	-1.5	2.7	0.4
313	2-Norbornanone	-40.8	-1.0	2.2	-1.0	-2.4	-0.9
314	Norbornan-7-one	-32.0	-4.4	-1.6	-4.4	-8.8	-6.9
315	cis-2,3-Epoxybicyclo[2.2.1]heptane	-12.9	5.3	3.9	5.3	13.7	9.1
316	2-Methyl-5-hexen-3-yn-2-ol	11.0	3.9	5.3	3.9	-4.1	-5.7
317	Cycloheptanone	-59.3	0.8	2.2	0.8	-0.9	-1.8
318	Bicyclo[2.2.1]heptan-7-ol	-52.0	5.8	7.4	5.8	-3.9	-2.5
319	1-Methoxy cyclohexene	-38.5	-4.2	-5.7	-4.2	-5.3	-8.7
320	cis-1,2-Epoxycycloheptane	-36.4	4.5	2.3	4.5	7.6	2.8
321	Methyl neopentyl ketone	-76.6	1.1	0.7	1.1	9.1	0.4
322	t-Butyl ethyl ketone	-75.0	-0.4	-0.7	-0.4	3.3	4.2
323	2,4-Dimethyl 3-pentanone	-74.4	-2.2	-2.1	-2.2	2.7	4.2
324	3,3-Dimethyl-2-pentanone	-72.6	0.8	-0.3	0.8	1.5	1.2
325	2-Methyl cis-cyclohexanol	-71.9	0.7	1.2	0.7	-2.7	-5.8
326	4-Heptanone	-71.3	-6.8	-6.1	-6.8	-1.3	-0.1
327	Heptanal	-63.1	-6.0	-4.9	-6.0	-7.8	0.7
328	t-Butyl isopropyl ether	-85.5	2.8	-0.1	2.8	10.7	0.8
329	n-Heptanol	-81.2	0.1	0.2	0.1	-2.7	1.2
330	Benzofuran	3.3	1.1	-3.7	1.1	8.6	4.8
331	Acetophenone	-20.7	-4.1	-3.8	-4.1	2.9	2.9
332	2,3-Dihydro-benzofuran	-11.1	-3.7	-5.5	-3.7	-2.7	-5.2
333	1-Phenylethenol	-11.0	7.7	5.6	7.7	6.4	2.9
334	1,3-Dihydro isobenzofuran	-7.2	-3.9	-4.0	-3.9	-6.0	-7.6
335	2,4-Dimethyl phenol	-39.0	7.9	3.6	7.9	-1.3	0.3
336	2,5-Dimethyl phenol	-38.7	7.0	3.0	7.0	-1.6	-1.1
337	2,6-Dimethyl phenol	-38.7	7.2	2.7	7.2	-0.1	1.1
338	3,5-Dimethyl phenol	-38.6	4.3	1.1	4.3	-1.8	-4.4
339	2,3-Dimethyl phenol	-37.6	7.0	2.5	7.0	-1.8	-1.3
340	3,4-Dimethyl phenol	-37.4	4.6	0.7	4.6	-2.3	-1.6
341	3-Ethyl phenol	-34.9	3.8	1.2	3.8	0.3	-0.2
342	2-Ethyl phenol	-34.7	3.8	0.7	3.8	1.6	1.7
343	4-Ethyl phenol	-34.5	4.2	1.3	4.2	-0.1	1.0
344	Phenetole	-26.3	0.0	-3.3	0.0	5.8	1.4
345	Ethoxybenzene	-24.3	-3.8	-6.7	-3.8	5.1	0.5
346	Benzyl alcohol	-22.6	-2.6	-2.4	-2.6	-6.2	-5.2
347	cis-Bicyclo[3.3.0]-octan-2-one	-55.0	2.1	5.7	2.1	-7.0	-5.2
348	Bicyclo[3.2.1]octan-3-one	-52.9	-0.4	3.4	-0.4	-4.6	-6.0
349	Bicyclo[2.2.2]octanone	-52.2	-1.3	2.5	-1.3	-5.7	-6.2
350	Bicyclo[3.2.1]octan-2-one	-52.0	-0.8	2.9	-0.8	-4.5	-4.2
351	trans-Bicyclo[3.3.0]-octan-2-one	-49.4	5.8	8.6	5.8	0.9	2.1
352	1-Methylnorcamphor	-48.9	-1.3	1.8	-1.3	-1.0	-0.8
353	Bicyclo[3.2.1]octan-8-one	-46.2	-4.2	-1.1	-4.2	-8.6	-7.8
354	Bicyclo(2.2.2)octan-2-ol	-68.0	9.5	11.8	9.5	0.7	-3.4
355	Cyclooctanone	-65.1	3.4	4.3	3.4	0.6	-0.6
356	6-Methyl-5-hepten-2-one	-60.1	5.0	5.1	5.0	3.5	0.8
357	3-Oxabicyclo[3,2,2]nonane	-53.2	0.2	0.8	0.2	-4.0	-6.7
358	cis-1,2-Epoxycyclooctane	-39.5	10.7	7.7	10.7	10.3	5.0
359	8-Oxatricyclo[3,2,1,0(1,5)]octane	6.4	40.9	30.7	40.9	43.3	21.5
360	4-Octanone	-83.5	-0.6	0.5	-0.6	5.5	7.2
361	2-Octanone	-82.5	-1.2	-0.1	-1.2	3.2	4.6
362	3-Octanone	-80.9	-3.2	-2.1	-3.2	3.0	5.1
363	2,2,4-Trimethyl-3-pentanone	-80.9	0.5	0.3	0.5	4.2	5.0
364	3,3,4-Trimethyl pentan-2-one	-78.5	2.6	1.2	2.6	4.5	2.6
365	Octanal	-69.8	-5.3	-4.6	-5.3	-6.6	2.3
366	sec-Butyl-tert-butyl ether	-90.8	2.8	0.3	2.8	11.4	3.7
367	tert-Butyl isobutyl ether	-88.0	0.0	-2.5	0.0	9.1	0.8
368	tert-Butyl ether	-86.3	1.7	-1.2	3.4	8.2	0.5
369	Di-sec-butyl ether	-86.3	3.4	-0.5	1.7	6.7	-4.6
370	1-Tert-butoxybutane	-86.3	-1.2	-3.4	-1.2	6.4	-0.4
371	1-Octanol	-85.3	-1.7	-1.2	-1.7	-4.1	0.3
372	Di-n-butyl ether	-79.8	-4.0	-5.5	-4.0	-1.7	-1.1
373	Benzyl methyl ketone	-22.6	-4.9	-3.8	-4.9	-2.2	-4.2
374	3,4-Dihydro-2H-1-benzopyran	-19.7	-4.8	-6.4	-4.8	-2.6	-6.2
375	3,4-Dihydro-1H-2-benzopyran	-15.1	-5.6	-5.7	-5.6	-7.5	-10.0
376	2,4,6-Trimethyl phenol	-42.3	2.0	-3.2	2.0	-5.7	-4.8
377	2(-1-Methylethyl)-phenol	-41.9	5.1	2.5	4.4	1.5	2.1
378	4-(1Methylethyl)-phenol	-41.9	5.8	2.0	5.1	1.5	1.0
379	3(-1-Methylethyl)-phenol	-41.9	4.4	2.9	5.8	3.8	2.7
380	cis Octahydro-2H-inden-2-one	-59.7	1.9	5.7	1.9	-6.1	-6.6
381	trans Octahydro-2H-inden-2-one	-59.6	-3.8	0.2	-3.8	-6.2	-6.3
382	Bicycle[3.3.1]nonan-9-one -check -3-one	-57.3	0.5	3.5	0.5	-3.9	-4.9
383	Cyclononanone	-66.9	3.3	4.0	3.3	-2.0	-3.2
384	2,6-Dimethyl-4-heptanone	-85.5	-4.2	-3.5	-4.2	2.8	1.4
385	3,3,4,4-Tetramethyl-2-pentanone	-83.1	6.6	4.3	6.6	5.1	2.1
386	Di-tert-butyl ketone	-82.7	4.6	3.1	4.6	3.8	3.6
387	5-Nonanone	-82.4	-7.6	-6.1	-7.6	-0.9	1.3
388	2-Nonanone	-81.5	-8.1	-6.6	-8.1	-3.2	-1.4
389	Butyl 1,1-dimethylpropyl ether	-91.4	-0.8	-2.9	-0.8	7.1	1.8
390	Amyl-t-butyl ether	-91.0	-2.5	-4.2	-2.5	5.1	-0.7
391	1-Nonanol	-89.8	-3.2	-2.3	-3.2	-5.0	-0.2
392	4-Phenyl-3-buten-2-one	-11.5	1.0	1.0	1.0	6.4	5.6
393	2-Adamantone	-55.1	-4.8	1.3	-4.8	-8.0	-8.5
394	3-Methyl-5-isopropylphenol	-50.2	5.0	2.1	5.0	0.5	-1.6
395	4-Isopropyl-2-methylphenol	-49.4	5.8	1.9	5.8	0.4	1.5
396	o-tert-Butylphenol	-47.6	13.1	9.2	13.1	9.6	4.8
397	2-Isopropyl-4-methylphenol	-47.4	6.3	1.8	6.3	-1.6	-1.8
398	2-Methyl-5-isopropylphenol	-46.4	2.1	-1.5	2.1	-2.7	-2.5
399	o-sec-Butylphenol	-45.8	6.8	3.2	6.8	1.0	1.2
400	p-sec-Butylphenol	-45.6	4.0	1.4	4.0	0.4	1.4
401	2-Isopropyl-6-methylphenol	-45.4	3.8	-0.8	3.8	-2.2	-2.7
402	p-tert-Butyl phenol	-44.5	4.6	1.5	4.6	-0.4	-0.4
403	m-tert-Butylphenol	-44.3	3.8	0.9	3.8	0.5	-1.6
404	4-Methyl-3-isopropylphenol	-44.2	5.0	0.8	5.0	-4.2	-2.9
405	2-Isopropyl-5-methylphenol	-44.1	0.3	-3.2	0.3	-3.4	-5.7
406	4-Isopropyl-3-methylphenol	-44.0	4.7	0.5	4.7	-4.6	-4.0
407	3-Isopropyl-2-methylphenol	-43.6	4.2	-0.5	4.2	-5.1	-3.7
408	3-Methyl-2-isopropylphenol	-41.0	2.5	-2.4	2.5	-5.8	-8.2
409	1-Adamantol	-74.3	3.9	8.6	3.9	-2.2	-6.6
410	2-Adamantol	-71.5	5.1	9.4	5.1	-4.6	-6.4
411	Octahydro-3a-methyl-cis-2H-inden-2-one	-68.6	1.2	5.0	1.2	-4.5	-5.4
412	Octahydro-3a-methyl-trans-2H-inden-2-one	-65.8	1.0	4.4	1.0	-2.7	-4.3
413	Camphor	-63.9	6.2	8.4	6.2	6.7	4.1
414	Cyclodecanone	-72.9	6.1	6.3	6.1	-0.4	-0.7
415	Beta-caran-3-ol	-61.9	14.2	13.2	14.2	4.6	-5.8
416	2,2,5,5-Tetramethyl-3-hexanone	-94.1	3.5	3.1	3.5	7.8	4.7
417	Decanol	-94.5	-4.4	-3.2	-4.4	-5.8	-0.5
418	Dipentyl ether	-93.1	-4.1	-4.7	-4.1	2.7	3.2
419	2,4,6-Trimethyl-acetophenone	-49.0	9.4	7.5	9.4	4.5	0.5
420	2,4,5-Trimethyl-acetophenone	-45.2	4.0	0.9	4.0	0.7	-1.3
421	Isobutyl phenyl ketone	-38.4	-4.0	-3.0	-4.0	-3.3	6.0
422	3-Methyl-2-phenylbutane-2-ol	-50.5	6.2	4.8	6.2	8.3	1.9
423	2-tert-Butyl-p-cresol	-49.5	9.4	3.8	9.4	0.2	-2.3
424	Cycloundecanone	-77.0	5.5	5.6	5.5	-4.5	-2.0
425	2,2,6,6-Tetramethyl-4-heptanone	-100.7	3.3	3.2	3.3	7.6	3.0
426	Dipentyl ketone	-92.6	-9.4	-7.1	-9.4	-1.7	1.4
427	Decyl methyl ether	-91.1	-10.2	-10.0	-10.2	-5.2	-1.2
428	Dibenzofuran	11.3	-0.6	-4.7	-0.6	14.0	10.8
429	p-Hydroxybiphenyl	0.0	2.6	1.0	2.6	2.8	2.0
430	o-Hydroxybiphenyl	4.0	0.6	-1.1	0.6	1.5	0.1
431	m-Hydroxybiphenyl	5.1	-2.8	-4.2	-2.8	-2.2	-3.6
432	2,6-Diisopropylphenol	-60.7	9.9	5.3	9.9	4.9	2.7
433	Benzophenone	11.9	-5.8	-4.2	-5.8	5.2	6.7
434	Anthone	5.6	-3.6	-2.1	-3.6	5.6	3.7
435	1,1'-Diadamantylketone	-87.9	6.9	20.7	6.9	4.5	0.0
436	Carbon dioxide	-94.1	-4.9	0.2	-4.9	9.0	9.2
437	Formic acid	-90.5	0.1	2.7	0.1	-3.9	2.6
438	trans Glyoxal	-50.7	-6.0	-1.0	-6.0	-13.7	4.9
439	Acetic acid	-103.3	-1.6	2.0	-1.6	1.3	2.2
440	Methyl formate	-83.6	-8.0	-5.9	-8.0	-3.5	-0.8
441	Ethylene glycol	-93.9	9.1	11.4	9.1	-4.7	-2.2
442	Dimethyl peroxide	-30.1	2.7	-5.3	2.7	-4.1	7.2
443	Carbon suboxide	-22.4	0.3	-7.3	0.3	-1.7	-2.5
444	2-Propenoic acid	-79.0	-0.9	3.9	-0.9	3.6	4.7
445	beta-Propiolactone	-67.6	-4.1	-3.0	-4.1	5.3	1.6
446	2-Oxo-propanal	-64.8	-7.0	-2.3	-7.0	-9.2	2.4
447	Propionic acid	-108.4	-3.2	0.9	-3.2	2.0	3.2
448	Methyl acetate	-97.9	-7.1	-4.3	-7.1	3.9	0.4
449	Ethyl formate	-95.2	-5.1	-3.0	-5.1	2.8	2.6
450	1,3-Dioxalane	-72.1	-5.6	-2.3	-5.6	-10.4	-10.9
451	Propylene glycol	-102.7	7.7	10.5	7.7	-1.0	-3.4
452	1,3-Propanediol	-97.6	6.4	9.9	6.4	-2.8	-0.1
453	2-Methoxyethanol	-90.1	1.6	4.6	1.6	-1.2	0.3
454	Dimethoxymethane	-83.2	-7.4	-6.3	-7.4	-7.0	-8.5
455	2-Butenoic acid	-88.1	-0.4	4.0	-0.4	1.8	2.1
456	2-Methyl-2-propenic acid	-87.8	-0.4	3.6	-0.4	4.7	5.1
457	gamma Butyrolactone	-87.0	-9.0	-5.0	-9.0	-4.5	-4.3
458	Methyl 2-propenoate	-79.6	-1.0	3.2	-1.0	12.1	9.1
459	Diacetyl	-78.2	-7.8	-3.4	-7.8	-5.3	-0.8
460	Ethyl acetate	-106.5	-8.2	-4.8	-8.2	7.5	0.8
461	1,3 Dioxan	-80.9	-7.3	-4.5	-7.3	-7.0	-10.5
462	1,4-Dioxane	-75.5	-6.9	-4.8	-6.9	-7.7	-10.1
463	1,1 Dimethoxy ethene	-67.1	-2.5	-2.8	-2.5	-1.0	-0.2
464	1,4 Butandiol	-101.8	3.6	7.7	3.6	-4.4	-2.0
465	Dimethyl acetal	-93.1	-5.1	-4.2	-5.1	-1.2	-3.0
466	1,2-Dimethoxyethane	-81.9	-5.0	-3.9	-5.0	-7.0	-7.7
467	Diethyl peroxide	-46.1	1.1	-7.0	1.1	0.7	7.6
468	Acetylacetone	-91.9	-2.7	1.6	-2.7	0.2	-2.9
469	Isopropyl acetate	-115.1	-7.8	-4.4	-7.8	10.7	1.4
470	Ethyl propionate	-111.5	-9.7	-5.9	-9.7	8.3	3.1
471	1,5 Pentandiol	-105.6	1.7	6.2	1.7	-5.9	-3.0
472	p-Benzoquinone	-29.3	-7.0	-1.2	-7.0	-2.3	1.6
473	Resorcinol	-68.0	8.2	8.9	8.2	0.7	-0.3
474	Hydroquinone	-66.2	9.7	9.3	9.7	0.1	2.5
475	1,2-Benzenediol	-65.7	11.6	10.7	11.6	2.4	7.4
476	1,3-Cyclohexanedione	-80.2	-7.4	-0.9	-7.4	-8.1	-10.2
477	1,4-Cyclohexanedione	-79.5	-7.5	-0.1	-7.5	-8.5	-9.3
478	2,4-Hexanedione	-105.1	3.7	8.4	3.7	9.2	6.9
479	3-Methyl-2,4-pentandione	-102.5	2.7	8.2	2.7	8.3	4.4
480	2-Oxepanone	-94.7	-5.3	0.2	-5.3	-5.4	-0.6
481	Ethyl-(E)-2-butenoate	-89.8	-10.2	-6.2	-10.2	6.7	-0.5
482	t-Butyl acetate	-123.4	-4.5	-1.5	-4.5	15.2	0.4
483	Hexanoic acid	-122.5	-7.0	-1.7	-7.0	-0.2	2.1
484	Methyl 3-methylbutanoate	-119.0	-4.8	-0.9	-4.8	9.8	5.9
485	Methyl 2,2-dimethyl-propanoate	-118.2	-4.8	-1.2	-4.8	10.7	5.7
486	Methyl 2-methylbutanoate	-117.7	-4.8	-1.2	-4.8	9.4	6.6
487	4-Hydroxy-4-methylpentan-2-one	-116.2	2.9	6.3	2.9	6.4	-1.6
488	Ethyl butanoate	-115.9	-11.3	-7.0	-11.3	7.2	2.1
489	Methyl pentanoate	-112.7	-11.3	-6.9	-11.3	3.4	1.2
490	cis-2,4-Dimethyl-1,3-dioxane	-102.3	-7.2	-4.1	-7.2	4.9	-5.1
491	5,5-Dimethyl-1,3-dioxane	-100.7	-0.6	2.3	-0.6	1.4	-3.2
492	trans 4,5-Dimethyl-1,3-dioxane	-98.2	-5.6	-2.6	-5.6	-0.3	-6.8
493	1,1-Dimethoxy-2-butene	-72.4	-5.7	-3.8	-5.7	-5.5	-7.4
494	2,3-Dimethyl-2,3-butanediol	-129.2	13.3	15.0	13.3	10.4	0.8
495	1,6-Hexanediol	-109.8	-0.2	4.7	-0.2	-7.2	-4.1
496	1,1-Diethoxy ethane	-108.4	-8.0	-5.5	-8.0	2.4	-7.7
497	1,1-Dimethoxy-butane	-101.7	-8.3	-6.8	-8.3	-2.8	-4.1
498	1,2-Diethoxy ethane	-97.6	-3.9	-3.5	-3.9	-3.1	-5.5
499	Benzoic acid	-70.1	-6.7	-1.5	-6.7	3.8	5.4
500	Phenyl formate	-51.6	-6.7	-4.4	-6.7	0.1	6.2
501	Tropolone	-37.2	13.0	8.4	13.0	7.3	6.3
502	3-(2-Furanyl)-2-propenal	-25.3	-1.3	-3.8	-1.3	2.1	3.5
503	3-Methyl-1,2-benzenediol	-71.5	12.1	10.1	12.1	-0.9	4.3
504	4-Methyl 1,2-Benzenediol	-71.3	9.8	8.3	9.8	-1.2	3.2
505	Ethyl 2-methylene-3-butenoate	-69.2	-2.8	1.8	-2.8	14.4	6.0
506	Ethyl 2-pentynoate	-59.8	0.4	5.5	0.4	9.7	10.9
507	Ethyl 3-pentynoate	-56.8	-6.6	0.8	-6.6	3.6	2.7
508	Ethyl 4-pentynoate	-55.7	-4.5	4.3	-4.5	6.6	4.9
509	5-Methyl-2,4-hexanedione	-108.2	2.1	6.6	2.1	7.4	5.3
510	3-Ethyl-2,4-pentanedione	-105.1	0.0	3.9	0.0	5.1	1.9
511	3,5-Heptanedione	-104.9	-3.2	1.8	-3.2	4.8	3.6
512	Heptanolactone	-98.3	-1.8	1.3	-1.8	1.1	-0.9
513	Isopropyl 2-butenoate	-98.2	-10.1	-6.3	-10.1	9.8	-0.3
514	Propyl (E)-2-butenoate	-94.4	-11.6	-7.1	-11.6	6.1	0.0
515	Ethyl (Z)-2-pentenoate	-94.3	-9.6	-5.1	-9.6	6.6	0.5
516	Ethyl trans-2-pentenoate	-94.2	-11.7	-7.2	-11.7	6.5	0.4
517	Ethyl (Z)-3-pentenoate	-92.6	-10.6	-5.5	-10.6	4.0	-3.6
518	Ethyl 4-pentenoate	-92.1	-6.9	-3.2	-6.9	9.0	1.1
519	Butyl 2-propenoate	-89.7	-11.9	-6.5	-11.9	6.8	2.1
520	1,1-Dimethylpropyl acetate	-128.8	-2.8	0.0	-2.8	16.7	2.0
521	Ethyl 3-methylbutanoate	-126.0	-6.5	-2.6	-6.5	11.5	4.8
522	Ethyl 2-methylbutanoate	-123.4	-7.8	-4.1	-7.8	9.8	4.1
523	Methyl 3,3-dimethylbutanoate	-122.3	-5.5	-2.2	-5.5	8.6	1.7
524	Ethyl pentanoate	-121.2	-11.9	-7.2	-11.9	7.1	2.5
525	Methyl hexanoate	-118.0	-11.9	-7.2	-11.9	3.3	1.5
526	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane	-106.8	-12.2	-9.0	-12.2	4.4	-8.3
527	1,1-Dimethoxycyclopentane	-95.0	4.9	6.0	4.9	-6.8	-12.9
528	1,7-Heptanediol	-114.1	-1.7	3.6	-1.7	-8.3	-4.7
529	1,3-Diethoxypropane	-104.3	-8.8	-7.2	-8.8	0.2	-4.7
530	p-Methylbenzoic acid	-79.0	-5.8	-1.4	-5.8	3.1	3.2
531	m-Methylbenzoic acid	-78.4	-5.8	-1.6	-5.8	2.7	3.9
532	o-Methylbenzoic acid	-76.6	-3.9	-0.5	-3.9	2.9	2.3
533	Methyl benzoate	-66.8	-10.5	-5.9	-10.5	8.6	6.1
534	3,5-Dimethylbenzoic acid	-87.1	-4.5	-1.1	-4.5	2.2	2.6
535	3,4-Dimethylbenzoic acid	-86.6	-5.0	-1.7	-5.0	2.1	3.1
536	4-Ethylbenzoic acid	-85.0	-5.7	-0.8	-5.7	4.5	5.3
537	2,4-Dimethylbenzoic acid	-84.9	-5.0	-2.0	-5.0	1.6	-1.7
538	2,5-Dimethylbenzoic acid	-83.9	-5.1	-2.4	-5.1	1.8	-0.6
539	3-Ethylbenzoic acid	-82.9	-7.2	-2.5	-7.2	2.6	4.2
540	2,3-Dimethylbenzoic acid	-82.7	-2.3	-0.1	-2.3	0.5	-0.2
541	2,6-Dimethylbenzoic acid	-81.6	-2.8	-0.4	-2.8	-0.1	-3.0
542	2-Ethylbenzoic acid	-81.4	-5.2	-1.5	-5.2	3.2	3.0
543	Methyl 4-methylbenzoate	-74.7	-10.6	-6.6	-10.6	7.0	3.1
544	1,3-Dioxolane-2-phenyl	-49.1	-8.6	-3.2	-8.6	-4.7	-9.8
545	1,3-Naphthalenediol	-50.5	5.2	5.3	5.2	1.7	-1.6
546	1,2-naphthalenediol	-47.9	5.1	4.1	5.1	0.3	2.9
547	1,4-Naphthalenediol	-47.1	5.0	4.1	5.0	1.2	0.3
548	2,3-Naphthalenediol	-46.1	5.9	4.5	5.9	-0.4	2.8
549	1-Phenyl-1,3-butanedione	-58.3	-7.4	-0.8	-7.4	2.4	-0.5
550	3,4,5-Trimethylbenzoic acid	-93.2	-3.5	-1.6	-3.5	0.3	1.4
551	2,4,5-Trimethylbenzoic acid	-92.3	-4.2	-2.5	-4.2	0.5	-2.0
552	4-Isopropyl benzoic acid	-91.5	-4.3	0.6	-4.3	6.3	6.7
553	2,3,5-Trimethylbenzoic acid	-91.4	-1.1	0.2	-1.1	-0.2	-1.0
554	2,3,4-Trimethylbenzoic acid	-90.2

	HF-631G	B3LYP	AM1	PM3	PM6
Median	5.10	3.75	6.63	4.60	3.26
AUE	7.37	5.19	10.01	6.26	4.44
RMS	10.68	7.42	14.69	9.49	6.23

Average Errors in DHf (Kcal.mol-1) (home)

Average Errors in DH_f (Kcal.mol^-1) (home)