HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Comparison of Structures of 276 Sulfur-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 15.18 kcal/mol, for 55 solids
Average unsigned error in PM6 HoF: 151.42 kcal/mol, for 55 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
472 (JSmol) -105.5 -107.2 -126.0 1.0 0.0 Lithium sulfide (Li2S) (ICSD 642291)
473 (JSmol) -56.0 -63.6 -131.4 3.7 13.9 Beryllium sulfide (BeS) (ICSD 616412)
474 (JSmol) -0.1 9.4 9.2 21.3 II (GUFJOG)
475 (JSmol) -138.0 -137.6 -126.9 18.0 26.7 Methionine (LMETON02)
476 (JSmol) -66.8 -40.1 14.9 13.0 VI (UJIRIO01)
477 (JSmol) 41.0 56.4 9.2 18.0 ROY (QAXMEH)
478 (JSmol) 39.0 58.1 9.4 11.6 ROY (QAXMEH01)
479 (JSmol) 40.5 59.0 11.5 10.1 ROY (QAXMEH02)
480 (JSmol) 41.8 57.3 11.8 14.9 ROY (QAXMEH03)
481 (JSmol) 40.3 54.8 10.4 18.6 ROY (QAXMEH04)
482 (JSmol) 42.1 58.2 10.6 11.8 ROY (QAXMEH05)
483 (JSmol) 39.1 58.4 12.5 16.6 ROY (QAXMEH12)
484 (JSmol) -108.6 -127.1 -118.6 17.0 20.4 Sulfur trioxide (SO3) (ICSD 654094)
485 (JSmol) -184.3 -169.7 10.4 19.7 Taurine (TAURIN05)
486 (JSmol) -343.3 -350.0 -317.8 6.0 25.7 Lithium sulfate (Li2SO4) (ICSD 23723)
487 (JSmol) -287.0 -301.3 -403.3 5.5 16.5 Beryllium sulfate (BeSO4) (ICSD 44801)
488 (JSmol) -261.3 -238.8 15.7 21.9 Lithium naphthalene sulfonate
489 (JSmol) -282.2 -294.3 -394.1 16.3 23.2 Ammonium sulfate (2(NH4)SO4)
490 (JSmol) -282.2 -312.1 -252.0 22.0 19.7 Mascagnite ((NH4)2SO4)
491 (JSmol) -123.5 -101.1 10.3 16.2 Piroxicam (BIYSEH06)
492 (JSmol) -127.1 -87.6 11.6 25.2 5H-dibenz(b,f)azepine-5-carboxamide saccharin solvate (UNEZAO)
493 (JSmol) -282.4 -253.0 20.1 28.8 Sulfuric acid hydrate (H2SO4 (H2O)) (ICSD 1413417)
494 (JSmol) -410.7 -375.0 12.3 19.1 Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
495 (JSmol) -240.3 -185.7 5.9 13.6 1-Dimethylamino-8-dimethylammonionaphthalene saccharin dihydrate (AJOHUC)
496 (JSmol) -511.0 -444.0 17.4 11.8 Sulfuric acid tetrahydrate (H2SO4 4(H2O)) (ICSD 2783)
497 (JSmol) -584.2 -617.1 16.9 11.0 Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
498 (JSmol) -297.5 -266.8 5.4 6.6 Berberine sulfate (CISREB)
499 (JSmol) -431.2 -412.1 5.1 13.3 18-Crown-6 aminosulfuric acid clathrate (SOVJOC)
500 (JSmol) -298.0 -303.3 9.6 29.0 Sulfur hexafluoride (SF6) (ICSD 63332)
501 (JSmol) -281.4 -289.9 15.4 35.4 Sodium sulfite (Na2SO3) (ICSD 1400216)
502 (JSmol) -331.6 -331.6 -372.6 7.4 39.7 Thenardite (Na2SO4) (ICSD 2895)
503 (JSmol) -82.7 -85.4 -28.2 41.4 0.1 Niningerite (MgS)
504 (JSmol) -301.6 -289.4 -258.3 6.8 7.4 Magnesium sulfate (MgSO4) (ICSD 16759)
505 (JSmol) -744.5 -647.7 26.2 25.2 Hexahydrite (MgSO4 6(H2O))
506 (JSmol) -820.6 -714.3 21.5 24.0 Epsomite (MgSO4 (H2O)7)
507 (JSmol) -1303.9 -1176.7 24.8 21.0 Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
508 (JSmol) -1197.5 -1010.8 24.2 32.2 Aluminite (Al2SO6 9(H2O))
509 (JSmol) -37.8 -62.8 9.8 9.7 Tetramethyl diphosphine disulfide (TMDPDS)
510 (JSmol) -464.5 -437.1 15.1 24.7 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
511 (JSmol) 42.2 53.1 8.9 8.1 2,2'-Dithenyl (DTENYL)
512 (JSmol) 11.1 25.6 8.3 15.9 3,3'-Dithienyl ketone (DTHKET)
513 (JSmol) -18.3 0.2 8.6 6.8 Tetrathiafulvalenium 1 4 9 10-anthracenetetronide (YEVXIG)
514 (JSmol) -264.1 -249.6 -237.9 10.1 14.2 Cystine (LCYSTI10)
515 (JSmol) -125.2 -96.9 10.9 18.9 XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
516 (JSmol) -560.6 -552.0 19.7 19.6 18-Crown-6 tetra-aqua-bis(isothiocyanato)-magnesium (FUYCAD)
517 (JSmol) -900.9 -830.1 19.3 20.4 tris(Hexaaqua-magnesium) benzenehexa(methylsulfonate) tris(1,4-dioxane) clathrate (UMANOL)
518 (JSmol) -1334.4 -1203.9 22.9 35.5 Sodium magnesium sulfate decahydrate
519 (JSmol) -1485.7 -1253.4 14.3 26.5 Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
520 (JSmol) -1459.6 -1245.3 16.0 25.7 Sodium alum (NaAl(SO4)2 12(H2O))
521 (JSmol) -57.5 -64.3 -67.1 5.8 19.2 Boron sulfide (B2S3) (ICSD 653676)
522 (JSmol) 47.0 59.2 16.7 12.6 XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
523 (JSmol) -874.9 -815.8 6.4 14.1 Aluminum sulfate (Al2(SO4)3) (ICSD 73249)
524 (JSmol) -37.0 -44.4 -109.4 27.5 18.6 Phosphorus sulfide (P4S3) (ICSD 417154)
525 (JSmol) -64.5 -109.2 40.3 17.0 Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
526 (JSmol) -708.5 -587.6 11.4 13.6 tetrakis(Piroxicam) fumaric acid clathrate (DIKDIL)
527 (JSmol) -2426.7 -2110.4 4.3 10.0 Oxytocin 1XY10001
528 (JSmol) -1289.0 -1445.2 8.5 34.1 Vanthoffite (MgNa6 (SO4)4)
529 (JSmol) -2715.1 -2374.3 9.7 20.1 Pickeringite (MgAl2(SO4)4 22(H2O))
530 (JSmol) 0.0 -9.1 -8.3 7.0 20.4 Sulfur (S)
567 (JSmol) -84.6 -69.2 11.2 15.4 XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
568 (JSmol) -352.2 -284.8 18.9 22.7 Methylene blue (MAPAZT10)
583 (JSmol) -17.2 -2.5 12.3 35.8 Sulfur dichloride (SCl2) (ICSD 38351)
628 (JSmol) -277.4 -264.3 -278.1 17.9 21.7 Mercallite (KHSO4)
629 (JSmol) -644.0 -653.9 7.4 10.8 Nonactin-potassium thiocyanate (NONKCS)
630 (JSmol) -1456.5 -1250.5 20.4 43.4 Potassium alum (KAl(SO4)2 12(H2O))
631 (JSmol) -1267.5 -1126.7 20.5 8.6 Alunite (KAl3(SO4)2(OH)6)
635 (JSmol) -3527.2 -4015.5 14.8 37.1 Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
646 (JSmol) -91.0 -119.9 -140.9 2.6 17.1 Potassium sulfide (K2S) (ICSD 1004186)
647 (JSmol) -343.6 -309.1 -377.5 8.4 20.8 Arcanite (K2SO4)
648 (JSmol) -892.3 -824.9 15.1 37.1 Leonite (K2Mg(SO4)2 4(H2O))
683 (JSmol) -115.3 -89.8 13.2 17.3 84.1 Oldhamite (CaS)
684 (JSmol) -342.9 -340.3 -275.3 22.8 36.9 Anhydrite (CaSO4)
685 (JSmol) -497.6 -405.0 18.3 21.8 Gypsum (CaSO4 2H2O)
686 (JSmol) -1408.6 -1250.5 19.9 18.8 Woodhouseite CaAl3(PO4)(SO4)(OH)6
687 (JSmol) -687.0 -729.2 14.4 43.4 Glauberite (CaNaSO4)
702 (JSmol) -2370.9 -2159.4 19.4 21.0 Cucurbituril calcium bisulfate sulfuric acid tridecahydrate (BEBDOB)
704 (JSmol) -1016.4 -965.4 9.4 12.9 Langbeinite (K2Ca2(SO4)3)
705 (JSmol) -1426.4 -1345.8 9.3 16.1 Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
722 (JSmol) -1681.7 -1524.3 13.0 20.2 Nona-aqua-scandium(iii) tris(trifluoromethanesulfonate) (NINMIG)
741 (JSmol) -383.7 -378.7 9.9 20.3 Titanium(iv) oxosulfate (TiO(SO4))
742 (JSmol) -441.0 -401.5 13.4 26.5 Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
748 (JSmol) -296.6 -265.2 15.0 23.2 bis(Tetraethylammonium) tetrachloro-sulfido-titanium (GERHAM10)
767 (JSmol) -975.3 -949.5 15.9 14.2 bis(Trifluoromethanesulfonate) hexa-aqua-vanadium(ii) (VEPSUE)
768 (JSmol) -43.6 -16.1 44.8 40.7 tris(Dithiolene)-vanadium(iv) (NAMPOG)
799 (JSmol) -1279.0 -1172.0 31.9 35.1 Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
811 (JSmol) -1389.9 -1017.5 30.2 54.1 Chromium potassium alum (KCr(SO4)2 12(H2O))
821 (JSmol) -726.5 -755.8 6.3 27.8 Chromium(iii) sulfate (Cr2(SO4)3) (ICSD 73248)
838 (JSmol) -254.6 -148.9 42.9 25.9 Manganese(ii) sulfate (MnSO4) (ICSD 31231)
864 (JSmol) -221.9 -219.3 -246.9 13.8 43.2 Iron(ii) sulfate (FeSO4) (ICSD 23507)
865 (JSmol) -735.3 -615.9 33.9 31.9 Iron(ii) sulfate heptahydrate (FeSO4 7(H2O)) (ICSD 1120081)
877 (JSmol) -617.4 -641.7 -614.9 4.7 18.3 Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
902 (JSmol) -212.3 -213.3 -1726.3 12.7 90.5 Cobalt(ii) sulfate (CoSO4) (ICSD 33736)
903 (JSmol) 75.1 95.9 18.3 91.0 Cyclopentadienyl-disulfur-dinitride-cobalt (BEMGIJ01)
933 (JSmol) -10.5 -18.6 17.0 53.5 Ammine-(salicylaldehyde thiosemicarbazonato)-nickel(ii) (AMSCNI11)
934 (JSmol) -208.6 -190.4 -162.1 31.9 41.2 Nickel(ii) sulfate (NiSO4) (ICSD 33737)
935 (JSmol) -711.3 -706.3 -584.2 23.1 18.2 Nickel(ii) sulfate heptahydrate (NiSO4 7(H2O)) (ICSD 39419)
936 (JSmol) 49.2 45.6 48.0 82.8 tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
937 (JSmol) -17.4 -29.7 21.3 42.8 pi-Allyl-di(thiourea) nickel(ii) chloride (ALTUNI10)
944 (JSmol) -695.7 -603.4 30.0 22.7 Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
969 (JSmol) -184.4 -196.9 -50.9 6.0 30.2 Copper sulfate (CuSO4)
970 (JSmol) -388.4 -224.7 17.0 17.0 Tetraamminecopper(ii) sulfate hydrate ([Cu(NH3)4] SO4 H2O) (ICSD 23189)
971 (JSmol) -446.0 -260.6 17.3 22.2 Tetramminecopper sulfate hydrate (Cu(NH3)4 (SO4) (H2O))
972 (JSmol) -574.2 -427.7 23.1 22.0 Copper sulfate pentahydrate (CuSO4 5(H2O))
973 (JSmol) -7.6 60.2 16.0 59.2 bis(mu-2-N,N-Diethyldithiocarbamato)-di-copper(i) (CUETSC)
974 (JSmol) 29.8 44.6 17.8 63.3 bis(2-Thio-6-picoline N-oxide)-copper(ii) (CAQCAY)
975 (JSmol) -901.1 -786.5 11.6 16.5 Diammonium copper sulfate hexahydrate (Cu(NH4)2 (SO4)2 (H2O)6)
976 (JSmol) -886.4 -769.3 9.3 17.5 Diammonium hexaquacopper(ii) sulfate ((NH4)2[Cu(H2O)6](SO4)2) (ICSD 62991)
977 (JSmol) 12.7 79.1 41.9 57.6 bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
978 (JSmol) -27.2 88.1 24.6 52.7 bis(mu-2-Diethyldithiocarbamato)-bis(diethyldithiocarbamato)-di-copper(ii) (CETCAM01)
981 (JSmol) -127.7 -26.9 27.8 64.9 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (CTACCU)
982 (JSmol) -61.2 -109.8 28.3 15.9 Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
989 (JSmol) -174.5 -235.7 15.5 28.0 Dichloro-(beta-thiodiglycol) copper(ii) (CTDGCU)
990 (JSmol) -109.7 -236.9 16.5 46.1 Aqua-(1,4,7,10-tetrathiacyclododecane)-copper(ii) diperchlorate (CEFXAM)
998 (JSmol) -221.7 -242.0 -64.3 12.3 41.7 Copper oxide sulfate (CuO CuSO4) (ICSD 61513)
1002 (JSmol) -119.9 -153.6 33.7 67.5 Brochantite (Cu4(SO4)(OH)6)
1009 (JSmol) -49.2 -42.9 -40.4 0.8 1.4 Sphalerite (ZnS)
1010 (JSmol) -46.0 -40.9 -39.2 7.2 3.7 Wurtzite (ZnS)
1011 (JSmol) -234.9 -189.1 -211.0 18.7 17.0 Zinkosite (ZnSO4)
1046 (JSmol) -65.3 -88.6 23.3 27.0 bis(Ethylenediammonium) bis((mu-2-sulfido)-disulfido-germanium) (WADWEE)
1050 (JSmol) -107.4 -106.8 5.3 3.6 hexakis(mu-2-Sulfido)-tetrakis(t-butyl-germanium) (JORPAH)
1061 (JSmol) -23.5 -31.8 29.9 47.1 Realgar (AsS)
1062 (JSmol) -11.6 -17.8 24.8 29.3 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
1063 (JSmol) -11.0 -2.3 33.7 21.1 Dimethylarsino dimethyldithioarsinate (DMSARS01)
1064 (JSmol) -63.5 -47.1 33.7 27.1 tris(Ethylenediammonium) bis(cyclo-hexathioarsenate(iii)) ethylenediamine solvate (DAKKIJ)
1065 (JSmol) -59.5 -61.2 34.8 33.3 2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
1069 (JSmol) -157.1 -57.5 22.2 38.5 Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
1074 (JSmol) -45.7 -77.5 35.7 51.4 Orpiment (As2S3)
1080 (JSmol) -23.0 -154.5 24.8 55.4 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
1115 (JSmol) -5.7 -4.8 10.8 29.2 Disulfur dibromide (S2Br2) (ICSD 37020)
1116 (JSmol) -86.6 -81.6 15.6 19.6 V (BOQWIN)
1135 (JSmol) -125.7 -116.0 17.8 21.0 Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
1189 (JSmol) -52.6 -113.6 16.0 27.2 bis(N-Methyl-2-bromothiazolidinium) hexabromoselenate (POYLAQ)
1208 (JSmol) -277.0 -276.1 -242.5 21.9 48.9 Rubidium hydrogen sulfate (RbHSO4) (ICSD 36326)
1212 (JSmol) -1363.9 -1186.9 20.1 23.1 Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
1220 (JSmol) -84.6 -72.9 49.7 42.9 Rubidium sulfide (Rb2S) (ICSD 1009010)
1221 (JSmol) -309.4 -280.5 47.6 57.3 Rubidium sulfate (Rb2SO4) (ICSD 203159)
1237 (JSmol) -112.9 -112.5 -71.0 23.7 18.6 Strontium sulfide (SrS) (ICSD 651068)
1238 (JSmol) -347.3 -359.5 -297.4 32.3 13.5 Celestine (SrSO4)
1239 (JSmol) -1170.1 -1002.2 19.8 21.6 catena-((mu-3-3-Carboxy-4-hydroxybenzenesulfonato-O,O',O'')-(3-carboxy-4-hydroxybenzenesulfonato)-tetra-aqua-strontium(ii) dihydrate) (YAMNUW)
1240 (JSmol) -548.5 -466.4 23.8 23.5 catena-((mu-6-D,L-Homocysteic acid)-aqua-strontium chloride) (NARZEM)
1261 (JSmol) -1122.2 -1130.2 7.2 33.1 Hexa-aqua-bis(2-naphthalenesulfonato-O)-yttrium(iii) 2-naphthalenesulfonate trihydrate (GAKZAT)
1262 (JSmol) -1427.4 -1431.1 10.3 27.1 Nona-aqua-yttrium(iii) tris(ethyl sulfate) (AYETHS01)
1283 (JSmol) -529.9 -558.3 -548.8 21.7 15.6 Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
1308 (JSmol) -36.1 -132.1 23.8 27.2 tetrakis(N,N-Diethyldithiocarbamato-S,S')-niobium(v) bromide (DEDRAF)
1330 (JSmol) -56.2 -44.1 -895.9 31.0 71.8 Molybdenum disulfide (MoS2) (ICSD 601647)
1331 (JSmol) -85.2 -103.3 19.8 8.2 bis(Triethylammonium) bis(mu-2-sulfido)-(ethane-1,2-dithiolato-S,S')-disulfido-di-molybdenum(v) (DOLPAV)
1332 (JSmol) -85.9 -72.4 33.9 23.9 bis(Methylammonium) tetrathiomolybdate(vi) (ADEGEW)
1333 (JSmol) -567.2 -520.4 49.4 45.6 Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
1356 (JSmol) -895.8 -719.6 21.5 29.8 bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
1359 (JSmol) -222.2 -176.4 16.7 28.3 bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) (JEPQOL)
1360 (JSmol) -131.7 -153.1 17.7 55.2 fac-Tricarbonyl-(1,4,7-trithiacyclononane)-technetium(i) bromide (NUMRES)
1361 (JSmol) -167.5 -127.4 31.2 31.7 Tetrabutylammonium pentabromo-(tetrahydrothiophene)-technetate(iv) (WAJFUJ)
1362 (JSmol) -136.8 -161.0 23.4 25.2 (3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertechnetate (GEBLOO)
1370 (JSmol) -491.6 -450.8 17.0 14.9 hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
1371 (JSmol) -896.1 -1014.2 28.9 30.1 (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
1372 (JSmol) -570.6 -660.1 16.1 27.2 bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) (FENDUX)
1373 (JSmol) -638.0 -661.8 20.3 20.5 hexakis(Thiourea-S)-ruthenium(ii) bis(trifluoromethanesulfonate) (SIZZAC)
1374 (JSmol) -98.0 -138.4 16.8 16.8 meso-bis(1,4,7-Trithiacyclodecane)-ruthenium(ii) diperchlorate (TAZWOG)
1384 (JSmol) -917.9 -683.8 19.7 20.2 bis(mu-2-Hydroxo)-octa-aqua-di-rhodium(iii) tetrakis(mesitylsulfonate) octahydrate (VIPHAD01)
1392 (JSmol) 99.0 -36.4 28.0 74.1 Tetrathiacyclotetradecane-S,S',S'',S''')-rhodium(i) chloride acetonitrile solvate (DAHHEZ)
1400 (JSmol) -17.9 -20.8 14.2 36.6 24.9 Palladium(ii) sulfide (PdS) (ICSD 61063)
1401 (JSmol) 46.9 90.3 7.8 27.7 Ammonium bis(1,2-dicyanoethylene-1,2-dithiolato-S,S')-palladium monohydrate (SAHFOW)
1443 (JSmol) -145.0 -511.3 40.1 56.8 (1,1,3,3-Tetraoxo-1,3,2-benzodithiazolido)-acetonitrile-silver(i) (WAKMAW)
1444 (JSmol) 76.0 -103.5 49.0 90.6 bis(2-Imidazolidinethione-S)-(thiocyanato-S)-silver(i) (SCYNAG01)
1453 (JSmol) -107.2 230.9 16.8 86.8 Perchlorato-bis(1,4-oxathian)-silver(i) (CIJBIG)
1454 (JSmol) -11.7 -196.8 50.6 74.1 Chloro-trithia-9-crown-3-silver(i) (JAVWIM)
1467 (JSmol) -171.1 -210.6 -1122.8 78.5 92.8 Silver sulfate (Ag2SO4) (ICSD 27655)
1468 (JSmol) -196.1 -1815.7 42.5 99.3 Silver(i) syn-anti-methane-disulfonate (MEDSUL)
1479 (JSmol) -38.7 -40.3 -85.1 5.7 1.5 Greenockite (CdS)
1480 (JSmol) -38.7 -39.9 -85.0 7.3 5.1 Hawleyite (CdS)
1481 (JSmol) -223.1 -241.0 -411.2 5.3 85.5 Cadmium sulfate (CdSO4) (ICSD 100317)
1487 (JSmol) -289.7 -353.7 22.3 47.7 catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
1495 (JSmol) -616.8 -549.3 15.0 21.6 catena-(Guanidinium bis(mu-2-sulfato-O,O')-diaqua-indium(iii)) (SISPOA)
1496 (JSmol) -27.2 49.7 7.2 5.8 tris(Tetraethylammonium) tris-(1,2-dicyanoethylene-1,2-dithiolato) indate(iii) (EACEIN)
1500 (JSmol) -209.8 -131.9 14.6 20.5 (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
1511 (JSmol) -550.5 -328.4 28.6 18.0 catena-(Di-n-propylammonium tris(mu-3-sulfido)-heptakis(mu-2-sulfido)-mercapto-hexa-indium) (JIWQUB)
1536 (JSmol) -194.1 -143.5 21.9 29.6 catena(bis(Tetraethylammonium) (mu-3-thio)-hexakis(mu-2-thio)-tri-tin(iv)) (GIRHIY)
1537 (JSmol) -371.1 -305.9 11.9 10.5 catena-(bis(Tetramethylammonium) (mu-3-sulfido)-hexakis(mu-2-sulfido)-tri-tin monohydrate) (YAZNOC)
1547 (JSmol) -463.5 -400.4 40.8 41.4 bis(Guanidinium) sulfato-trifluoro-antimony(iii) (BEYXAE)
1548 (JSmol) -585.5 -599.3 19.9 31.2 (Trifluoromethylsulfonic acid-O)-pentafluoro-antimony (SOVWEF)
1549 (JSmol) 0.2 -8.8 21.4 16.9 tris(1-Pyrrolidinecarbodithioato)-antimony(iii) (PYCTSB)
1550 (JSmol) -55.9 -83.7 27.9 17.9 tris(O-Methyl dithiocarbonato-S,S')-antimony(iii) (FEXLUP)
1551 (JSmol) -44.7 -42.6 19.4 21.5 2-Chloro-1,3-dithia-2-stibacyclopentane (CLSSBP10)
1553 (JSmol) -109.8 -84.2 29.1 31.7 Trichloro-(tetramethylthiourea)-antimony(iii) (BAHZUF)
1568 (JSmol) -51.1 -75.0 50.4 26.5 Stibnite (Sb2S3)
1569 (JSmol) -609.3 -512.6 30.9 37.9 Antimony sulfate (Sb2(SO4)3) (ICSD 618)
1574 (JSmol) -822.9 -863.7 37.4 32.7 Hexamethyldistibonium bis(hexafluoroantimonate) sulfur dioxide (BOFPER)
1586 (JSmol) -234.6 -317.3 26.2 43.5 tetrakis(Thiourea-S)-tellurium(ii) bis(hydrogen difluoride) (ZZZMJK02)
1587 (JSmol) -529.8 -535.4 28.6 32.2 tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
1588 (JSmol) -121.9 -107.9 29.5 23.8 tetrakis(Tetraethylammonium) bis(pentasulfido)tellurate(ii) bis(heptasulfido)tellurate(ii) (CALYET)
1603 (JSmol) 90.5 19.6 19.7 31.7 Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
1627 (JSmol) -53.7 -15.3 15.4 17.0 bis(mu-2-Iodo)-bis(bis(tetrahydrothiophene)-copper(ii)) (FUHCEQ)
1628 (JSmol) -26.4 -18.2 35.4 71.8 Iodo-(1,4,7-trithiacyclononane-S,S',S'')-copper(i) (FITDUH)
1641 (JSmol) -21.8 -32.4 38.1 20.6 Iodo-(ethane-1,2-dithiolato)-antimony (AFOFAD)
1650 (JSmol) -150.2 -289.6 12.9 19.9 4,6-diphenyl-4l3,6l3-diioda-3,5,7-trioxa-2,8-dithianonane 2,2,8,8-tetraoxide (BACCUF)
1663 (JSmol) -81.5 -83.6 10.5 19.2 bis(mu-2-Isopropylthio-S,S)-tetraiodo-di-gallium (DIGZAU)
1666 (JSmol) 68.8 67.1 44.1 59.1 catena-(bis(Methylenedithiotetraselenafulvalene) polyiodide) (IWOFAB)
1675 (JSmol) -44.2 -60.9 21.5 10.4 catena(bis(N,N-Diethyldithiocarbamato)-iodo-antimony(iii)) iodine (ETCSBB)
1684 (JSmol) 20.4 -194.4 16.4 23.9 catena-(((((((Hydroxy(phenyl)iodanyl)oxy)(phenyl)-iodanyl)oxy)-sulfonyl)oxy)(phenyl)iodane) (NILXUC)
1703 (JSmol) -21.0 -1.2 18.7 67.7 (1,4,7-Trithiacyclononane)-tri-iodo-antimony(iii) (JUYKUJ)
1707 (JSmol) -150.6 -411.5 10.3 29.7 (Oxybis((phenyliodanediyl)oxysulfonyloxy))bis(hydroxy(phenyl)iodane) (AHOREV)
1716 (JSmol) -137.1 -77.7 25.7 23.6 Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
1751 (JSmol) -259.3 -221.0 21.1 62.1 CsHSO4
1756 (JSmol) -1151.1 -970.8 16.4 48.3 Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
1770 (JSmol) -344.8 -297.7 -272.7 22.3 44.7 Cesium sulfate (Cs2SO4) (ICSD 1617377)
1792 (JSmol) -110.0 -128.7 -291.6 17.3 80.4 Barium sulfide (BaS) (ICSD 1210822)
1793 (JSmol) -352.1 -332.2 -383.8 14.2 16.3 Barite (BaSO4)
1800 (JSmol) -477.3 -723.3 8.8 22.2 Di-isothiocyanato-nonaoxabicyclo heptacosane)-barium dichloromethane solvate (COCLIP)
1837 (JSmol) -1194.8 -1280.2 20.6 23.9 Ammonium lanthanum sulfate (ICSD 20895)
1838 (JSmol) -1558.0 -1779.3 15.3 71.0 Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
1850 (JSmol) -1353.3 -1823.0 28.3 33.2 Lanthanum(iii) sulfate nonahydrate (La2(SO4)3 9(H2O)) (ICSD 1408775)
1858 (JSmol) -1436.4 -1537.3 18.1 17.5 Pr Complex Sparkles (BUVWIY01)
1859 (JSmol) -1211.1 -1450.9 14.0 16.7 Pr Complex Sparkles (VELRUZ)
1866 (JSmol) -1370.7 -1507.9 10.2 12.7 Nd Complex Sparkle (BUVWOE01)
1876 (JSmol) -1385.7 -1520.9 21.1 21.5 Sm Complex Sparkle (BUVWUK01)
1882 (JSmol) -1367.1 -1349.8 22.0 23.5 Eu Complex Sparkle (BUVXAR11)
1890 (JSmol) -1323.5 -1485.2 22.2 21.5 Gd Complex Sparkle (BUVVOD01)
1895 (JSmol) -496.5 -607.3 20.2 29.3 Tb Complex Sparkle (ICSD 1408781)
1896 (JSmol) -1064.5 -1056.5 21.2 22.5 Tb Complex Sparkle (ZZZARD01)
1897 (JSmol) -1339.8 -1350.4 22.6 21.8 Tb Complex Sparkle (BUVXEV01)
1904 (JSmol) -1285.2 -1380.0 23.4 24.5 Dy Complex Sparkle (BUVXIZ01)
1908 (JSmol) -781.8 -1108.3 15.7 20.7 Dy Complex Sparkle (ICSD 1904895)
1912 (JSmol) -493.3 -685.0 29.4 32.4 Ho Complex Sparkle (BEYSAZ)
1913 (JSmol) -274.8 -1083.5 42.9 14.4 Ho Complex Sparkle (ECOJEL)
1914 (JSmol) -1060.3 -1181.5 36.2 36.3 Ho Complex Sparkle (HOESUL02)
1915 (JSmol) -1328.1 -1475.5 7.2 15.7 Ho Complex Sparkle (BUVXOF01)
1917 (JSmol) -831.4 -1229.7 18.6 25.9 Ho Complex Sparkle (ICSD 1421578)
1923 (JSmol) -779.2 -845.2 7.4 10.6 Er Complex Sparkle (DIYNII)
1930 (JSmol) -1004.0 -1081.1 24.9 25.6 Tm Complex Sparkle (ZZZARJ01)
1938 (JSmol) -1214.0 -1407.7 21.3 19.7 Yb Complex Sparkle (BUVYEW01)
1949 (JSmol) -314.5 -484.7 23.0 16.4 (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
1950 (JSmol) -1029.3 -1007.6 14.3 22.9 bis(Hexaaqua-(benzene-1,2-disulfonato)-lutetium(iii)) benzene-1,2-disulfonate tetrahydrate (GIFBUT)
1951 (JSmol) -1364.4 -1242.6 25.0 27.2 Nona-aqua-lutetium tris(ethyl sulfate) (ZZZARM01)
1952 (JSmol) -1885.5 -2157.4 13.0 16.1 Lu Complex Sparkle (UFIROQ)
1953 (JSmol) -2183.8 -2332.9 18.7 27.1 Lu Complex Sparkle (BUVVUJ)
1954 (JSmol) -1639.8 -1538.5 18.2 13.4 Nona-aqua-lutetium tris(trifluoromethanesulfonate) (BUVVUJ)
2001 (JSmol) -178.9 -170.9 21.9 10.5 15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
2053 (JSmol) -1318.9 -1351.1 22.7 22.5 tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
2058 (JSmol) -396.1 -334.7 12.5 28.1 bis(a,a'-Dithio-bis(formamidinium)) dichloride hexachloro-rhenium(iv) trihydrate (DEBJOJ)
2063 (JSmol) -116.5 -19.6 16.9 20.5 trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide solvate (NOYRUO)
2085 (JSmol) -312.0 -347.0 21.8 30.3 Dibromo-tetrakis(dimethyl sulfoxide-S)-osmium(ii) (SAWZAR)
2087 (JSmol) -206.5 -136.8 8.4 13.2 Tribromo-nitrosyl-diethylsulfido-(diethylsulfoxide-O)-osmium(ii) (SOGYAO)
2090 (JSmol) -113.9 -73.5 24.4 19.7 trans-Tetrabromo-bis(tetrahydrothiophene)-osmium (GOMXEL)
2111 (JSmol) -33.0 -23.4 -2336.3 9.0 72.9 Iridium(iv) disulfide (IrS2) (ICSD 640950)
2112 (JSmol) 26.6 -577.9 43.1 70.3 tris(dithioacetato)-iridium (CEDFEX)
2113 (JSmol) -14.0 36.4 19.4 76.4 tris(1-Pyrrolidinecarbodithioato)-iridium(iii) benzene solvate (PYTCIR)
2122 (JSmol) -291.0 -96.0 17.5 22.4 tris(Tetrabutylammonium) trans-dibromo-tetrathiocyanato-iridium(iii) (LOFKUM)
2132 (JSmol) -26.0 -50.5 4.0 20.1 37.1 Platinum(iv) disulfide (PtS2) (ICSD 41375)
2133 (JSmol) -478.3 -441.0 21.9 32.8 (2,2'-Bipyrimidine)-chloro-(dimethyl sulfoxide)-platinum(ii) hexafluorophosphate (USOWIJ)
2136 (JSmol) -285.6 -197.6 14.3 11.2 bis(mu-2-Amido)-bis(tetra-ammine-platinum(iv)) hexachloride dimethylsulfoxide solvate (BOGPAO)
2146 (JSmol) -544.1 -499.8 8.5 48.0 Tetra-ammine-trans-dibromo-platinum(iv) bis(methanesulfonate) monohydrate (TARFIB)
2151 (JSmol) -27.6 -169.0 25.6 24.4 Triethylsulfonium hexakis(iodo)-platinum(iv) (KIBMIS)
2166 (JSmol) -46.9 -60.1 18.1 47.7 bis(Thiourea)-gold(i) chloride (AFAWUZ)
2174 (JSmol) -323.7 -369.8 19.3 22.4 bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
2180 (JSmol) -20.5 -6.8 48.0 18.6 Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
2185 (JSmol) 121.9 208.7 31.8 37.7 bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
2188 (JSmol) 6.2 -33.8 19.4 41.1 Triethylsulfonium tetraiodoaurate (GEJQIV)
2192 (JSmol) 50.0 -74.4 37.8 45.4 Bromo-dimethylsulfido-gold(i) (GIGWAU)
2196 (JSmol) -13.9 -4.0 -53.2 31.3 17.2 Cinnabar (HgS)
2197 (JSmol) -11.5 -54.6 13.4 30.7 Metacinnabar (HgS)
2198 (JSmol) -169.1 -186.3 -215.8 10.4 19.9 Mercury(ii) sulfate (HgSO4) (ICSD 100316)
2199 (JSmol) -169.1 -186.0 -215.9 11.8 21.3 Mercury(ii) sulfate (HgSO4) (ICSD 25773)
2200 (JSmol) -377.4 -439.1 32.4 31.2 bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
2221 (JSmol) -177.6 -200.0 -233.6 18.2 52.3 Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
2249 (JSmol) -23.2 -35.3 -121.4 40.2 37.6 Thallium(i) sulfide (Tl2S) (ICSD 59735)
2250 (JSmol) -222.7 -205.6 -281.0 24.3 44.0 Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
2264 (JSmol) -24.0 9.2 -24.8 41.7 5.3 Galena (PbS)
2265 (JSmol) -219.9 -239.7 -221.9 15.6 59.7 Anglesite (PbSO4) (ICSD 109432)
2266 (JSmol) -280.1 -298.3 36.2 18.9 Catena-((mu-4-Ethane-1,2-disulfonato-O,O',O'',O''')-bis(mu-3-fluoro)-di-lead(ii)) (TIQGAC)
2306 (JSmol) -901.8 -837.2 20.3 24.0 catena-(tris(1,2-ethanediaminium) bis(mu-2-sulfato)-bis(mu-2-sulfato)-bis(sulfato-diaqua-di-bismuth tetrahydrate (LOHDES)
2307 (JSmol) -1499.8 -1401.3 18.9 15.4 Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
2308 (JSmol) -347.9 -285.6 8.7 11.0 Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
2313 (JSmol) -404.9 -382.1 12.0 27.2 catena-(bis(Ammonium 18-crown-6 (mu2-chloro)-dichloro-(mu-2-thiocyanato-S,N)-bismuth)) (VEJREH)
2317 (JSmol) -891.5 -907.5 20.1 26.2 Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
2319 (JSmol) -581.6 -883.4 21.3 58.8 catena-(bis(18-Crown-6-potassium) bis(mu-4-thiocyanato-S,S,S,S,N)-bis(mu-2-thiocyanato-S,N)-bis(mu-2-isothiocyanato-N,S)-bismuth-potassium) (WETRIW)
2331 (JSmol) -34.2 -42.2 -57.7 17.3 21.3 Bismuth sulfide (Bi2S3) (ICSD 89323)