Time stamp: Sun Jul 12 17:28:18 2020 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 288 Sulfur-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 15.80 kcal/mol, for 55 solids
Average unsigned error in PM6-D3H4 HoF: 78.32 kcal/mol, for 53 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   511  (JSmol)   -56.0       -63.7      -59.6        2.5    5.7   Beryllium sulfide (BeS) (ICSD 616412)
   512  (JSmol)  -105.5      -106.2     -131.6        3.5    0.7   Lithium sulfide (Li2S) (ICSD 642291)
   513  (JSmol)                -1.0       -2.9        9.9   20.8   II (GUFJOG)
   514  (JSmol)  -138.0      -137.8     -149.8       19.4   29.9   Methionine (LMETON02)
   515  (JSmol)               -69.1      -65.0       26.5   16.3   VI (UJIRIO01)
   516  (JSmol)                38.6       36.1       15.2   17.7   ROY (QAXMEH)
   517  (JSmol)                41.6       40.6       10.3   11.9   ROY (QAXMEH01)
   518  (JSmol)                37.3       38.5       17.3   13.3   ROY (QAXMEH02)
   519  (JSmol)                39.6       38.2       12.5   16.3   ROY (QAXMEH03)
   520  (JSmol)                38.6       36.8       17.9   19.1   ROY (QAXMEH04)
   521  (JSmol)                44.0       41.2       13.6   11.8   ROY (QAXMEH05)
   522  (JSmol)                40.9       40.2       13.6   16.7   ROY (QAXMEH12)
   523  (JSmol)  -108.6      -128.6     -123.3       23.1   20.2   Sulfur trioxide (SO3) (ICSD 654094)
   524  (JSmol)              -184.7     -189.1       16.0   21.3   Taurine (TAURIN05)
   525  (JSmol)              -116.3     -116.0       22.1   11.7   Saccharin
   526  (JSmol)  -287.0      -303.1     -288.0        5.3   25.3   Beryllium sulfate (BeSO4) (ICSD 44801)
   527  (JSmol)  -343.3      -352.5     -323.8       13.2   24.6   Lithium sulfate (Li2SO4) (ICSD 23723)
   528  (JSmol)              -259.4     -250.2       14.8   24.1   Lithium naphthalene sulfonate
   529  (JSmol)  -282.2      -303.8     -313.6       26.6   29.1   Ammonium sulfate (2(NH4)SO4)
   530  (JSmol)  -282.2      -317.6     -314.6       27.0   21.4   Mascagnite ((NH4)2SO4)
   531  (JSmol)              -130.2     -126.8       17.4   16.0   Piroxicam (BIYSEH06)
   532  (JSmol)              -135.2     -125.2       16.4   23.8   5H-dibenz(b,f)azepine-5-carboxamide saccharin solvate (UNEZAO)
   533  (JSmol)              -125.1     -124.3        5.7    4.8   Carbamazepine Saccharin
   534  (JSmol)              -138.4     -121.1       19.0   20.0   Sildenafil
   535  (JSmol)              -413.4     -387.8       15.6   18.5   Lithium sulfate hydrate (Li2SO4 H2O) (ICSD 201531)
   536  (JSmol)              -284.9     -271.3       32.6   28.2   Sulfuric acid hydrate (H2SO4 (H2O)) (ICSD 1413417)
   537  (JSmol)              -239.8     -209.1        8.8   15.3   1-Dimethylamino-8-dimethylammonionaphthalene saccharin dihydrate (AJOHUC)
   538  (JSmol)              -196.4     -180.5       17.8   26.3   Sildenafil dioxane
   539  (JSmol)               -92.0      -83.3       16.1   12.8   Nevirapine hemikis(saccharin)
   540  (JSmol)              -268.1     -255.2       18.6   20.5   Sildenafil suberate
   541  (JSmol)              -286.4     -283.0       19.2   16.8   Sildenafil salicylate
   542  (JSmol)              -579.1     -527.5       18.8   12.6   Beryllium sulfate tetrahydrate (BeSO4 4(H2O)) (ICSD 23218)
   543  (JSmol)              -516.8     -465.8       22.3   11.4   Sulfuric acid tetrahydrate (H2SO4 4(H2O)) (ICSD 2783)
   544  (JSmol)              -295.3     -289.9       15.0    8.0   Berberine sulfate (CISREB)
   545  (JSmol)              -432.1     -433.3       11.9   12.9   18-Crown-6 aminosulfuric acid clathrate (SOVJOC)
   546  (JSmol)              -569.7     -523.2       16.2   22.0   Sildenafil hydrogen fumarate trihydrate
   547  (JSmol)              -297.4     -306.6       12.3   26.0   Sulfur hexafluoride (SF6) (ICSD 63332)
   548  (JSmol)              -280.0     -296.8       24.6   36.9   Sodium sulfite (Na2SO3) (ICSD 1400216)
   549  (JSmol)  -331.6      -331.4     -379.3        9.4   38.8   Thenardite (Na2SO4) (ICSD 2895)
   550  (JSmol)   -82.7       -84.8      -49.2       41.6   46.1   Niningerite (MgS)
   551  (JSmol)  -301.6      -286.5     -266.5        8.9   14.1   Magnesium sulfate (MgSO4) (ICSD 16759)
   552  (JSmol)              -746.4     -701.0       30.2   29.1   Hexahydrite (MgSO4 6(H2O))
   553  (JSmol)              -826.6     -766.1       25.9   24.1   Epsomite (MgSO4 (H2O)7)
   554  (JSmol)             -1306.3    -1248.3       26.5   23.9   Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
   555  (JSmol)             -1200.4    -1068.9       26.6   31.4   Aluminite (Al2SO6 9(H2O))
   556  (JSmol)               -37.8      -60.6        8.3   12.0   Tetramethyl diphosphine disulfide (TMDPDS)
   557  (JSmol)              -460.6     -466.6       16.2   26.1   4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
   558  (JSmol)                41.3       38.6        8.4    8.1   2,2'-Dithenyl (DTENYL)
   559  (JSmol)                 9.7       10.8        6.9   15.9   3,3'-Dithienyl ketone (DTHKET)
   560  (JSmol)               -20.7      -17.2        6.5    6.8   Tetrathiafulvalenium 1 4 9 10-anthracenetetronide (YEVXIG)
   561  (JSmol)  -264.1      -248.8     -292.9       12.3   13.8   Cystine (LCYSTI10)
   562  (JSmol)              -128.3     -133.3       15.2   19.1   XX Benzyl-(4-(4-methyl-5-(p-tolylsulfonyl)-1,3-thiazol-2-yl)phenyl)carbamate
   563  (JSmol)              -141.2     -125.5       17.4   15.8   iso-Sildenafil
   564  (JSmol)              -487.3     -489.4       24.9   16.3   Sildenafil hemikis(oxalate)
   565  (JSmol)              -561.7     -583.9       19.5   23.2   18-Crown-6 tetra-aqua-bis(isothiocyanato)-magnesium (FUYCAD)
   566  (JSmol)              -908.2     -872.4       21.6   20.5   tris(Hexaaqua-magnesium) benzenehexa(methylsulfonate) tris(1,4-dioxane) clathrate (UMANOL)
   567  (JSmol)             -1339.9    -1273.9       28.3   35.9   Sodium magnesium sulfate decahydrate
   568  (JSmol)             -1491.3    -1354.6       20.4   29.4   Ammonium aluminum sulfate ((NH4)Al(SO4)2 (12(H2O))
   569  (JSmol)             -1460.8    -1311.4       24.0   33.3   Sodium alum (NaAl(SO4)2 12(H2O))
   570  (JSmol)   -57.5       -63.8      -73.0       29.0   19.7   Boron sulfide (B2S3) (ICSD 653676)
   571  (JSmol)                51.3       50.2       15.9   13.6   XIV N-(Dimethylthiocarbamoyl)benzothiazole-2-thione
   572  (JSmol)              -886.2     -827.9       10.7   13.6   Aluminum sulfate (Al2(SO4)3) (ICSD 73249)
   573  (JSmol)   -37.0       -41.3     -116.8       27.5   18.6   Phosphorus sulfide (P4S3) (ICSD 417154)
   574  (JSmol)               -63.4     -117.1       40.3   16.9   Trithia-tetraphosphatricycloheptane (ZEGSUZ01)
   575  (JSmol)              -710.4     -696.3       14.1   14.9   tetrakis(Piroxicam) fumaric acid clathrate (DIKDIL)
   576  (JSmol)             -2383.6    -2235.0        6.6    9.2   Oxytocin 1XY10001
   577  (JSmol)             -1279.8    -1476.0        7.3   34.1   Vanthoffite (MgNa6 (SO4)4)
   578  (JSmol)             -2710.6    -2477.7       13.7   23.0   Pickeringite (MgAl2(SO4)4 22(H2O))
   579  (JSmol)     0.0        -0.2        2.2        7.7   11.1   Sulfur (S)
   580  (JSmol)              -592.9     -586.1       16.8   16.2   Sildenafil citrate monohydrate
   622  (JSmol)               -85.9      -82.6       20.0   16.4   XVIII (1-((4-Chlorophenyl)sulfonyl)-2-oxopropylidene)diazenium
   623  (JSmol)              -356.7     -293.7       23.3   24.2   Methylene blue (MAPAZT10)
   624  (JSmol)              -291.6     -285.5       17.5   15.8   Indomethacin saccharin
   645  (JSmol)               -16.7       -5.7       12.9   35.7   Sulfur dichloride (SCl2) (ICSD 38351)
   693  (JSmol)  -277.4      -265.0     -289.6       19.0   19.7   Mercallite (KHSO4)
   694  (JSmol)              -661.2     -652.9        9.2   11.3   Nonactin-potassium thiocyanate (NONKCS)
   695  (JSmol)             -1472.6    -1301.7       27.0   43.8   Potassium alum (KAl(SO4)2 12(H2O))
   696  (JSmol)             -1270.5    -1186.7       21.4   12.3   Alunite (KAl3(SO4)2(OH)6)
   700  (JSmol)             -3530.5    -4103.5       18.2   37.5   Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
   711  (JSmol)   -91.0      -117.7     -145.9        8.9   18.4   Potassium sulfide (K2S) (ICSD 1004186)
   712  (JSmol)  -343.6      -311.4     -380.2       20.6   19.9   Arcanite (K2SO4)
   713  (JSmol)              -891.6     -868.3       13.6   38.8   Leonite (K2Mg(SO4)2 4(H2O))
   748  (JSmol)  -115.3       -87.2       11.7       11.3   84.1   Oldhamite (CaS)
   749  (JSmol)  -342.9      -342.3     -278.5       28.4   36.4   Anhydrite (CaSO4)
   750  (JSmol)              -499.8     -424.6       24.0   22.4   Gypsum (CaSO4 2H2O)
   751  (JSmol)             -1407.6    -1320.5       21.9   20.4   Woodhouseite CaAl3(PO4)(SO4)(OH)6
   752  (JSmol)              -691.8     -744.0       15.5   46.6   Glauberite (CaNaSO4)
   767  (JSmol)             -2430.5    -2306.9       21.5   22.5   Cucurbituril calcium bisulfate sulfuric acid tridecahydrate (BEBDOB)
   769  (JSmol)             -1015.8     -988.8       13.1   12.4   Langbeinite (K2Ca2(SO4)3)
   770  (JSmol)             -1437.0    -1392.8        8.2   15.9   Polyhalite (K2Ca2Mg(SO4)4 2(H2O))
   787  (JSmol)             -1692.7    -1572.1       19.9   33.9   Nona-aqua-scandium(iii) tris(trifluoromethanesulfonate) (NINMIG)
   806  (JSmol)              -383.9     -385.9       13.3   20.1   Titanium(iv) oxosulfate (TiO(SO4))
   807  (JSmol)              -443.0     -409.7       19.2   28.3   Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
   813  (JSmol)              -295.2     -229.1       14.2   30.2   bis(Tetraethylammonium) tetrachloro-sulfido-titanium (GERHAM10)
   832  (JSmol)             -1012.5    -1009.9       35.2   25.7   bis(Trifluoromethanesulfonate) hexa-aqua-vanadium(ii) (VEPSUE)
   833  (JSmol)               -45.4      -33.8       35.9   39.8   tris(Dithiolene)-vanadium(iv) (NAMPOG)
   864  (JSmol)             -1263.7    -1242.0       39.2   41.8   Ammonium chromium(III) alum ((NH4)Cr(SO4)2 12(H2O))
   876  (JSmol)             -1389.1    -1230.5       34.5   58.7   Chromium potassium alum (KCr(SO4)2 12(H2O))
   886  (JSmol)              -739.8     -771.0       12.8   27.1   Chromium(iii) sulfate (Cr2(SO4)3) (ICSD 73248)
   903  (JSmol)  -254.6      -201.2     -155.6       45.6   26.9   Manganese(ii) sulfate (MnSO4) (ICSD 31231)
   929  (JSmol)  -221.9      -218.8     -254.2       21.4   42.7   Iron(ii) sulfate (FeSO4) (ICSD 23507)
   930  (JSmol)              -734.7     -667.8       35.5   32.6   Iron(ii) sulfate heptahydrate (FeSO4 7(H2O)) (ICSD 1120081)
   942  (JSmol)  -617.4      -648.8     -630.8        7.0   18.4   Iron(iii) sulfate Fe2(SO4)3) (ICSD 31341)
   967  (JSmol)  -212.3      -222.1        -.-       25.5    -.-   Cobalt(ii) sulfate (CoSO4) (ICSD 33736)
   968  (JSmol)                56.2       93.6       27.4   91.0   Cyclopentadienyl-disulfur-dinitride-cobalt (BEMGIJ01)
   998  (JSmol)               -26.7       11.3       26.3   53.8   Ammine-(salicylaldehyde thiosemicarbazonato)-nickel(ii) (AMSCNI11)
   999  (JSmol)  -208.6      -185.9     -169.1       31.1   45.0   Nickel(ii) sulfate (NiSO4) (ICSD 33737)
  1000  (JSmol)  -711.3      -706.5     -626.7       27.2   36.4   Nickel(ii) sulfate heptahydrate (NiSO4 7(H2O)) (ICSD 39419)
  1001  (JSmol)                49.2       51.1       46.5   82.9   tetrakis(mu-2-Dithioacetato-O,O')-di-nickel(ii) (DEPPAP)
  1002  (JSmol)               -35.0      -38.4       16.4   48.2   pi-Allyl-di(thiourea) nickel(ii) chloride (ALTUNI10)
  1009  (JSmol)              -701.8     -629.7       32.6   21.5   Calcium bis(dithio-oxalato-S,S')-nickel hexahydrate (CUPREK)
  1034  (JSmol)  -184.4      -199.2      -76.7       12.6   56.4   Copper sulfate (CuSO4)
  1035  (JSmol)              -574.3     -459.0       18.2   23.5   Copper sulfate pentahydrate (CuSO4 5(H2O))
  1036  (JSmol)              -388.7     -315.0       20.0   25.6   Tetraamminecopper(ii) sulfate hydrate ([Cu(NH3)4] SO4 H2O) (ICSD 23189)
  1037  (JSmol)              -444.7     -346.8       17.3   24.6   Tetramminecopper sulfate hydrate (Cu(NH3)4 (SO4) (H2O))
  1038  (JSmol)              -934.2     -861.3       18.7   17.9   Diammonium copper sulfate hexahydrate (Cu(NH4)2 (SO4)2 (H2O)6)
  1039  (JSmol)              -897.7     -846.8       18.4   26.4   Diammonium hexaquacopper(ii) sulfate ((NH4)2[Cu(H2O)6](SO4)2) (ICSD 62991)
  1040  (JSmol)                14.6       49.4       18.9   62.4   bis(2-Thio-6-picoline N-oxide)-copper(ii) (CAQCAY)
  1041  (JSmol)                -5.0       68.1       14.6   59.5   bis(mu-2-N,N-Diethyldithiocarbamato)-di-copper(i) (CUETSC)
  1042  (JSmol)                13.9       74.5       41.0   59.4   bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
  1043  (JSmol)               -21.1      100.5       19.7   53.4   bis(mu-2-Diethyldithiocarbamato)-bis(diethyldithiocarbamato)-di-copper(ii) (CETCAM01)
  1046  (JSmol)              -124.8      -25.7       28.7   64.6   Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (CTACCU)
  1047  (JSmol)               -60.0      -98.5       29.2   15.8   Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
  1054  (JSmol)              -176.3     -246.7       29.0   34.3   Dichloro-(beta-thiodiglycol) copper(ii) (CTDGCU)
  1055  (JSmol)              -161.6     -260.4       24.4   47.7   Aqua-(1,4,7,10-tetrathiacyclododecane)-copper(ii) diperchlorate (CEFXAM)
  1063  (JSmol)  -221.7      -244.2      -73.8       16.4   44.9   Copper oxide sulfate (CuO CuSO4) (ICSD 61513)
  1067  (JSmol)              -175.4        -.-       54.9    -.-   Brochantite (Cu4(SO4)(OH)6)
  1074  (JSmol)   -49.2       -41.0      -44.5        5.2    2.9   Sphalerite (ZnS)
  1075  (JSmol)   -46.0       -41.3      -43.3        7.2    3.6   Wurtzite (ZnS)
  1076  (JSmol)  -234.9      -191.4     -222.1       22.3   30.6   Zinkosite (ZnSO4)
  1111  (JSmol)               -67.7      -85.1       27.5   29.0   bis(Ethylenediammonium) bis((mu-2-sulfido)-disulfido-germanium) (WADWEE)
  1115  (JSmol)              -100.9      -94.9        7.1    5.7   hexakis(mu-2-Sulfido)-tetrakis(t-butyl-germanium) (JORPAH)
  1126  (JSmol)               -12.8      -16.3       24.4   28.6   2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
  1127  (JSmol)               -10.4        2.2       30.0   22.0   Dimethylarsino dimethyldithioarsinate (DMSARS01)
  1128  (JSmol)               -23.2      -34.5       30.0   47.1   Realgar (AsS)
  1129  (JSmol)               -68.3      -55.1       31.9   27.2   tris(Ethylenediammonium) bis(cyclo-hexathioarsenate(iii)) ethylenediamine solvate (DAKKIJ)
  1130  (JSmol)               -58.9      -65.1       26.3   33.5   2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
  1134  (JSmol)              -158.9      -53.6       20.4   40.0   Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
  1139  (JSmol)               -44.8      -83.0       35.7   51.4   Orpiment (As2S3)
  1145  (JSmol)               -31.5     -145.7       39.1   60.0   7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
  1181  (JSmol)                -3.8       -7.8       13.0   30.0   Disulfur dibromide (S2Br2) (ICSD 37020)
  1182  (JSmol)               -85.5      -81.5       25.8   20.1   V (BOQWIN)
  1201  (JSmol)              -123.2     -110.8       17.6   22.2   Dibromo-bis(dimethyl sulfide)-beryllium (YEQWUN)
  1255  (JSmol)               -52.4     -129.3       17.9   27.9   bis(N-Methyl-2-bromothiazolidinium) hexabromoselenate (POYLAQ)
  1273  (JSmol)  -277.0      -275.9     -250.7       20.9   51.6   Rubidium hydrogen sulfate (RbHSO4) (ICSD 36326)
  1277  (JSmol)             -1414.2    -1273.3       21.8   29.8   Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
  1285  (JSmol)              -313.0     -287.2       48.8   56.3   Rubidium sulfate (Rb2SO4) (ICSD 203159)
  1286  (JSmol)              -105.6      -75.2       52.4   42.1   Rubidium sulfide (Rb2S) (ICSD 1009010)
  1292  (JSmol)  -347.3      -363.4     -303.8       35.1   17.0   Celestine (SrSO4)
  1302  (JSmol)  -112.9      -107.5      -80.9       16.1   71.2   Strontium sulfide (SrS) (ICSD 651068)
  1305  (JSmol)             -1188.2    -1074.7       28.9   19.7   catena-((mu-3-3-Carboxy-4-hydroxybenzenesulfonato-O,O',O'')-(3-carboxy-4-hydroxybenzenesulfonato)-tetra-aqua-strontium(ii) dihydrate) (YAMNUW)
  1306  (JSmol)              -552.8     -483.4       31.9   23.9   catena-((mu-6-D,L-Homocysteic acid)-aqua-strontium chloride) (NARZEM)
  1319  (JSmol)             -1151.3    -1204.5       13.6   46.1   Hexa-aqua-bis(2-naphthalenesulfonato-O)-yttrium(iii) 2-naphthalenesulfonate trihydrate (GAKZAT)
  1321  (JSmol)             -1427.8    -1477.5       19.3   26.6   Nona-aqua-yttrium(iii) tris(ethyl sulfate) (AYETHS01)
  1347  (JSmol)  -529.9      -557.0     -560.5       22.2   15.2   Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
  1374  (JSmol)               -38.8     -119.6       18.2   26.8   tetrakis(N,N-Diethyldithiocarbamato-S,S')-niobium(v) bromide (DEDRAF)
  1381  (JSmol)              -608.2     -532.2       42.5   45.4   Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
  1385  (JSmol)   -56.2       -43.6     -807.7       31.0   73.5   Molybdenum disulfide (MoS2) (ICSD 601647)
  1399  (JSmol)               -88.9      -72.6       34.9   27.8   bis(Methylammonium) tetrathiomolybdate(vi) (ADEGEW)
  1402  (JSmol)               -86.4     -102.6       14.2    8.6   bis(Triethylammonium) bis(mu-2-sulfido)-(ethane-1,2-dithiolato-S,S')-disulfido-di-molybdenum(v) (DOLPAV)
  1422  (JSmol)              -893.2     -723.5       20.4   30.1   bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
  1423  (JSmol)              -228.4     -169.5       22.3   31.3   bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) (JEPQOL)
  1426  (JSmol)              -203.5     -158.9       24.4   55.4   fac-Tricarbonyl-(1,4,7-trithiacyclononane)-technetium(i) bromide (NUMRES)
  1427  (JSmol)              -182.1     -100.3       30.1   32.6   Tetrabutylammonium pentabromo-(tetrahydrothiophene)-technetate(iv) (WAJFUJ)
  1428  (JSmol)              -138.4     -165.9       28.4   34.2   (3,6-Dimethyl-3,6-diazaoctane-1,8-dithiolato-N,N',S,S')-oxo-technetium(v) pertechnetate (GEBLOO)
  1430  (JSmol)              -910.2    -1026.8       41.2   30.1   (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
  1435  (JSmol)              -575.4     -668.1       29.8   27.7   bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) (FENDUX)
  1439  (JSmol)              -495.1     -503.2       26.9   14.5   hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
  1440  (JSmol)              -688.8     -709.9       27.9   25.9   hexakis(Thiourea-S)-ruthenium(ii) bis(trifluoromethanesulfonate) (SIZZAC)
  1441  (JSmol)               -95.4     -148.9       20.6   18.4   meso-bis(1,4,7-Trithiacyclodecane)-ruthenium(ii) diperchlorate (TAZWOG)
  1452  (JSmol)              -928.8     -714.3       25.1   25.8   bis(mu-2-Hydroxo)-octa-aqua-di-rhodium(iii) tetrakis(mesitylsulfonate) octahydrate (VIPHAD01)
  1458  (JSmol)                97.0      -20.9       24.9   74.3   Tetrathiacyclotetradecane-S,S',S'',S''')-rhodium(i) chloride acetonitrile solvate (DAHHEZ)
  1461  (JSmol)                25.6       48.1        7.9   33.9   Ammonium bis(1,2-dicyanoethylene-1,2-dithiolato-S,S')-palladium monohydrate (SAHFOW)
  1468  (JSmol)   -17.9       -20.4        1.1       36.6   32.0   Palladium(ii) sulfide (PdS) (ICSD 61063)
  1479  (JSmol)              -154.7     -558.5       39.8   53.9   (1,1,3,3-Tetraoxo-1,3,2-benzodithiazolido)-acetonitrile-silver(i) (WAKMAW)
  1489  (JSmol)               -14.5     -209.8       45.0   73.7   Chloro-trithia-9-crown-3-silver(i) (JAVWIM)
  1493  (JSmol)              -114.8     -471.0       21.9   66.7   Perchlorato-bis(1,4-oxathian)-silver(i) (CIJBIG)
  1502  (JSmol)                67.6     -167.2       43.4   90.8   bis(2-Imidazolidinethione-S)-(thiocyanato-S)-silver(i) (SCYNAG01)
  1531  (JSmol)  -171.1      -211.2    -1157.4       79.6   93.5   Silver sulfate (Ag2SO4) (ICSD 27655)
  1533  (JSmol)              -209.7        -.-       59.9    -.-   Silver(i) syn-anti-methane-disulfonate (MEDSUL)
  1545  (JSmol)  -223.1      -240.2     -390.8       14.5   81.4   Cadmium sulfate (CdSO4) (ICSD 100317)
  1546  (JSmol)   -38.7       -39.8      -89.4        5.7    3.7   Greenockite (CdS)
  1547  (JSmol)   -38.7       -39.6      -89.8        7.3    5.3   Hawleyite (CdS)
  1553  (JSmol)              -295.2     -363.4       16.7   47.9   catena-(tris(mu-2-Thiocyanato)-cadmium (18-crown-6)-potassium clathrate) (RAPVAF)
  1557  (JSmol)              -210.2     -166.6       11.9   21.1   (18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridine solvate (YUXXIY)
  1563  (JSmol)              -622.5     -592.6       16.3   24.5   catena-(Guanidinium bis(mu-2-sulfato-O,O')-diaqua-indium(iii)) (SISPOA)
  1568  (JSmol)               -28.9       71.9        7.5    6.5   tris(Tetraethylammonium) tris-(1,2-dicyanoethylene-1,2-dithiolato) indate(iii) (EACEIN)
  1577  (JSmol)              -535.6     -331.3       27.0   18.4   catena-(Di-n-propylammonium tris(mu-3-sulfido)-heptakis(mu-2-sulfido)-mercapto-hexa-indium) (JIWQUB)
  1602  (JSmol)              -196.2     -131.3       22.1   31.5   catena(bis(Tetraethylammonium) (mu-3-thio)-hexakis(mu-2-thio)-tri-tin(iv)) (GIRHIY)
  1603  (JSmol)              -370.0     -288.3        9.5   13.1   catena-(bis(Tetramethylammonium) (mu-3-sulfido)-hexakis(mu-2-sulfido)-tri-tin monohydrate) (YAZNOC)
  1604  (JSmol)              -592.3     -612.4       20.0   34.5   (Trifluoromethylsulfonic acid-O)-pentafluoro-antimony (SOVWEF)
  1607  (JSmol)               -44.7      -47.6       19.2   27.5   2-Chloro-1,3-dithia-2-stibacyclopentane (CLSSBP10)
  1617  (JSmol)              -110.2      -75.8       26.4   34.7   Trichloro-(tetramethylthiourea)-antimony(iii) (BAHZUF)
  1619  (JSmol)              -484.4     -416.5       31.8   42.7   bis(Guanidinium) sulfato-trifluoro-antimony(iii) (BEYXAE)
  1622  (JSmol)                 9.0      -18.6       17.0   14.9   tris(1-Pyrrolidinecarbodithioato)-antimony(iii) (PYCTSB)
  1623  (JSmol)               -58.6      -89.5       19.1   18.2   tris(O-Methyl dithiocarbonato-S,S')-antimony(iii) (FEXLUP)
  1632  (JSmol)              -618.4     -539.3       37.1   35.3   Antimony sulfate (Sb2(SO4)3) (ICSD 618)
  1635  (JSmol)               -51.0      -82.0       50.4   34.1   Stibnite (Sb2S3)
  1640  (JSmol)              -830.3     -856.0       34.4   34.0   Hexamethyldistibonium bis(hexafluoroantimonate) sulfur dioxide (BOFPER)
  1654  (JSmol)              -534.0     -555.3       29.6   32.7   tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
  1655  (JSmol)              -103.8      -95.8       23.5   25.3   tetrakis(Tetraethylammonium) bis(pentasulfido)tellurate(ii) bis(heptasulfido)tellurate(ii) (CALYET)
  1656  (JSmol)              -308.2     -346.3       45.4   42.7   tetrakis(Thiourea-S)-tellurium(ii) bis(hydrogen difluoride) (ZZZMJK02)
  1669  (JSmol)                72.6       26.5       48.6   32.4   Tetramethylnaphthobisditellurole carbon disulfide solvate (NUGSEN01)
  1681  (JSmol)               -32.5      -16.0       47.2   71.6   Iodo-(1,4,7-trithiacyclononane-S,S',S'')-copper(i) (FITDUH)
  1693  (JSmol)               -50.0      -15.0       10.7   18.1   bis(mu-2-Iodo)-bis(bis(tetrahydrothiophene)-copper(ii)) (FUHCEQ)
  1707  (JSmol)               -21.6      -37.1       37.0   20.1   Iodo-(ethane-1,2-dithiolato)-antimony (AFOFAD)
  1710  (JSmol)              -167.3     -314.0       23.2   23.9   4,6-diphenyl-4l3,6l3-diioda-3,5,7-trioxa-2,8-dithianonane 2,2,8,8-tetraoxide (BACCUF)
  1729  (JSmol)               -81.4      -81.5       10.5   19.6   bis(mu-2-Isopropylthio-S,S)-tetraiodo-di-gallium (DIGZAU)
  1732  (JSmol)                68.1       53.9       41.6   59.1   catena-(bis(Methylenedithiotetraselenafulvalene) polyiodide) (IWOFAB)
  1741  (JSmol)               -35.9      -55.4       28.2   11.3   catena(bis(N,N-Diethyldithiocarbamato)-iodo-antimony(iii)) iodine (ETCSBB)
  1754  (JSmol)                 5.4     -229.2       24.5   20.5   catena-(((((((Hydroxy(phenyl)iodanyl)oxy)(phenyl)-iodanyl)oxy)-sulfonyl)oxy)(phenyl)iodane) (NILXUC)
  1768  (JSmol)               -20.4      -35.4       21.5   76.9   (1,4,7-Trithiacyclononane)-tri-iodo-antimony(iii) (JUYKUJ)
  1770  (JSmol)              -168.7     -465.6       12.7   34.7   (Oxybis((phenyliodanediyl)oxysulfonyloxy))bis(hydroxy(phenyl)iodane) (AHOREV)
  1782  (JSmol)              -144.8      -66.4       29.0   24.5   Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
  1814  (JSmol)             -1131.5     -935.5       18.8   57.0   Cesium iron(iii) sulfate dodecahydrate (CsFe(SO4)2 (H2O)12) (ICSD 201213)
  1819  (JSmol)              -264.6     -231.7       34.1   69.9   CsHSO4
  1838  (JSmol)  -344.8      -301.9     -276.9       28.7   44.4   Cesium sulfate (Cs2SO4) (ICSD 1617377)
  1847  (JSmol)  -352.1      -333.6     -390.3       15.1   24.4   Barite (BaSO4)
  1861  (JSmol)  -110.0      -129.8     -299.8       18.5   85.4   Barium sulfide (BaS) (ICSD 1210822)
  1866  (JSmol)              -481.5     -749.5        9.3   26.0   Di-isothiocyanato-nonaoxabicyclo heptacosane)-barium dichloromethane solvate (COCLIP)
  1894  (JSmol)             -1199.2     -486.6       21.8   25.2   Ammonium lanthanum sulfate (ICSD 20895)
  1908  (JSmol)             -1558.6    -1805.2       21.3   71.2   Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
  1916  (JSmol)             -1413.3    -1885.4       44.7   38.9   Lanthanum(iii) sulfate nonahydrate (La2(SO4)3 9(H2O)) (ICSD 1408775)
  1926  (JSmol)             -1436.1    -1566.2       21.6   22.3   Pr Complex Sparkles (BUVWIY01)
  1930  (JSmol)             -1219.5    -1492.8       17.8   15.2   Pr Complex Sparkles (VELRUZ)
  1932  (JSmol)             -1366.4    -1533.8       13.8   16.9   Nd Complex Sparkle (BUVWOE01)
  1939  (JSmol)             -1379.9    -1547.5       23.6   22.0   Sm Complex Sparkle (BUVWUK01)
  1947  (JSmol)             -1363.4    -1374.8       23.5   25.0   Eu Complex Sparkle (BUVXAR11)
  1953  (JSmol)             -1317.7    -1514.3       22.7   22.6   Gd Complex Sparkle (BUVVOD01)
  1961  (JSmol)             -1333.0    -1380.4       21.6   24.6   Tb Complex Sparkle (BUVXEV01)
  1963  (JSmol)              -506.9     -647.0       23.2   29.1   Tb Complex Sparkle (ICSD 1408781)
  1968  (JSmol)             -1061.3    -1085.7       24.4   23.3   Tb Complex Sparkle (ZZZARD01)
  1970  (JSmol)             -1283.2    -1406.7       25.7   28.4   Dy Complex Sparkle (BUVXIZ01)
  1976  (JSmol)              -787.7    -1148.0       16.5   22.7   Dy Complex Sparkle (ICSD 1904895)
  1978  (JSmol)              -498.4     -712.8       32.1   32.2   Ho Complex Sparkle (BEYSAZ)
  1979  (JSmol)             -1334.7    -1505.5       18.5   16.6   Ho Complex Sparkle (BUVXOF01)
  1981  (JSmol)              -783.4    -1128.9       12.2   15.4   Ho Complex Sparkle (ECOJEL)
  1982  (JSmol)             -1060.3    -1209.7       36.7   36.8   Ho Complex Sparkle (HOESUL02)
  1985  (JSmol)              -837.1    -1271.4       20.7   26.1   Ho Complex Sparkle (ICSD 1421578)
  1987  (JSmol)              -803.1     -921.5       13.2   11.4   Er Complex Sparkle (DIYNII)
  1999  (JSmol)             -1003.9    -1107.9       28.4   36.1   Tm Complex Sparkle (ZZZARJ01)
  2002  (JSmol)             -1226.1    -1444.3       29.1   26.4   Yb Complex Sparkle (BUVYEW01)
  2009  (JSmol)              -345.1     -453.5       20.4   21.5   (2,2'-(1,3-dithiapropane-1,3-diyl)bis(6-t-butyl-4-methylphenolato))-bis(tetrahydrofuran)-((trimethylsilyl)methyl)-lutetium tetrahydrofuran solvate (JOJQAB)
  2014  (JSmol)             -1265.8    -1472.5       25.0   25.8   Lu Complex Sparkle (BUVVUJ)
  2020  (JSmol)              -959.1    -1287.7       13.0   16.3   Lu Complex Sparkle (UFIROQ)
  2028  (JSmol)             -1367.3    -1316.0       32.7   31.2   Nona-aqua-lutetium tris(ethyl sulfate) (ZZZARM01)
  2029  (JSmol)             -1648.2    -1607.9       23.2   14.3   Nona-aqua-lutetium tris(trifluoromethanesulfonate) (BUVVUJ)
  2032  (JSmol)             -1023.5    -1055.2       16.2   23.5   bis(Hexaaqua-(benzene-1,2-disulfonato)-lutetium(iii)) benzene-1,2-disulfonate tetrahydrate (GIFBUT)
  2058  (JSmol)              -194.4     -216.9       10.2   10.8   15-Crown-5-sodium hexakis(phenylthiolato-S)-tantalum (KIGGEM)
  2127  (JSmol)              -421.0     -364.7       20.3   28.9   bis(a,a'-Dithio-bis(formamidinium)) dichloride hexachloro-rhenium(iv) trihydrate (DEBJOJ)
  2129  (JSmol)             -1326.9    -1327.2       15.2   24.4   tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
  2131  (JSmol)              -115.5      -35.8       19.8   21.4   trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide solvate (NOYRUO)
  2138  (JSmol)              -312.5     -341.9       21.7   45.7   Dibromo-tetrakis(dimethyl sulfoxide-S)-osmium(ii) (SAWZAR)
  2148  (JSmol)              -206.2     -130.4        9.5   16.8   Tribromo-nitrosyl-diethylsulfido-(diethylsulfoxide-O)-osmium(ii) (SOGYAO)
  2159  (JSmol)              -109.8      -77.8       23.2   19.9   trans-Tetrabromo-bis(tetrahydrothiophene)-osmium (GOMXEL)
  2179  (JSmol)   -33.0       -22.8        -.-        8.6    -.-   Iridium(iv) disulfide (IrS2) (ICSD 640950)
  2189  (JSmol)               -16.3       45.9       12.2   76.6   tris(1-Pyrrolidinecarbodithioato)-iridium(iii) benzene solvate (PYTCIR)
  2190  (JSmol)              -248.0      -45.7       21.3   23.6   tris(Tetrabutylammonium) trans-dibromo-tetrathiocyanato-iridium(iii) (LOFKUM)
  2191  (JSmol)                23.4        -.-       28.5    -.-   tris(dithioacetato)-iridium (CEDFEX)
  2196  (JSmol)              -486.2     -450.1       18.3   32.6   (2,2'-Bipyrimidine)-chloro-(dimethyl sulfoxide)-platinum(ii) hexafluorophosphate (USOWIJ)
  2202  (JSmol)   -26.0       -50.8        0.3       24.8   37.0   Platinum(iv) disulfide (PtS2) (ICSD 41375)
  2207  (JSmol)              -538.5     -550.8        8.3   54.1   Tetra-ammine-trans-dibromo-platinum(iv) bis(methanesulfonate) monohydrate (TARFIB)
  2216  (JSmol)              -284.5     -167.4       18.4   14.3   bis(mu-2-Amido)-bis(tetra-ammine-platinum(iv)) hexachloride dimethylsulfoxide solvate (BOGPAO)
  2219  (JSmol)               -73.4     -154.0       20.9   25.6   Triethylsulfonium hexakis(iodo)-platinum(iv) (KIBMIS)
  2242  (JSmol)               -21.2       -5.9       43.4   19.1   Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
  2244  (JSmol)              -329.4     -387.5       21.2   21.0   bis(15-Crown-5)-potassium bis(1,2-dicyanoethene-1,2-dithiolato-S,S')-gold(i) (CEBHAT)
  2247  (JSmol)               -50.8      -82.9       18.7   47.8   bis(Thiourea)-gold(i) chloride (AFAWUZ)
  2253  (JSmol)               104.1      174.2       43.2   38.9   bis(bis(Ethylenedithio)-tetrathiafulvalene) di-iodo-gold(i) (DECCUJ02)
  2256  (JSmol)                 9.1      -28.9       18.5   41.6   Triethylsulfonium tetraiodoaurate (GEJQIV)
  2260  (JSmol)                43.2      -84.2       33.5   48.3   Bromo-dimethylsulfido-gold(i) (GIGWAU)
  2263  (JSmol)   -13.9        -5.0      -58.0       32.8   17.3   Cinnabar (HgS)
  2270  (JSmol)  -169.1      -186.1     -223.9       17.7   19.1   Mercury(ii) sulfate (HgSO4) (ICSD 100316)
  2271  (JSmol)  -169.1      -186.1     -223.9       20.8   20.5   Mercury(ii) sulfate (HgSO4) (ICSD 25773)
  2272  (JSmol)               -11.4      -59.3       13.4   30.7   Metacinnabar (HgS)
  2278  (JSmol)              -377.9     -426.1       29.2   32.9   bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
  2292  (JSmol)  -177.6      -201.4     -242.7       28.9   51.9   Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
  2317  (JSmol)  -222.7      -210.4     -288.1       28.3   44.4   Thallium(i) sulfate (Tl2SO4) (ICSD 1005224)
  2318  (JSmol)   -23.2       -36.5     -133.4       41.1   42.3   Thallium(i) sulfide (Tl2S) (ICSD 59735)
  2322  (JSmol)  -219.9      -241.0     -232.6       29.6   60.2   Anglesite (PbSO4) (ICSD 109432)
  2324  (JSmol)              -280.3     -303.9       38.9   17.9   Catena-((mu-4-Ethane-1,2-disulfonato-O,O',O'',O''')-bis(mu-3-fluoro)-di-lead(ii)) (TIQGAC)
  2329  (JSmol)   -24.0         9.9      -28.9       42.8    9.6   Galena (PbS)
  2379  (JSmol)              -397.8     -372.0       19.0   11.2   Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
  2380  (JSmol)             -1505.5    -1455.7       28.5   16.5   Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
  2381  (JSmol)              -899.2     -932.9       17.0   26.9   Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
  2391  (JSmol)              -586.0     -931.0       19.5   64.0   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)
  2392  (JSmol)              -408.1     -400.8       17.9   28.6   catena-(bis(Ammonium 18-crown-6 (mu2-chloro)-dichloro-(mu-2-thiocyanato-S,N)-bismuth)) (VEJREH)
  2393  (JSmol)              -908.9     -909.5       23.7   28.8   catena-(tris(1,2-ethanediaminium) bis(mu-2-sulfato)-bis(mu-2-sulfato)-bis(sulfato-diaqua-di-bismuth tetrahydrate (LOHDES)
  2399  (JSmol)   -34.2       -42.2      -69.8       17.5   23.6   Bismuth sulfide (Bi2S3) (ICSD 89323)