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 44 Arsenic-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 12.64 kcal/mol, for 9 solids
Average unsigned error in PM6 HoF: 30.71 kcal/mol, for 9 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1053 (JSmol) 0.0 -25.9 -16.8 27.2 9.4 Arsenic (As) (ICSD 16516) hexagonal
1054 (JSmol) 0.0 -21.3 -11.7 29.8 26.7 Arsenic (As) (ICSD 609832) orthorhombic
1055 (JSmol) -99.8 48.1 11.8 99.9 Boron arsenide (BAs)-Sphalerite
1056 (JSmol) -234.1 -176.0 74.6 32.1 Arsenic(iii) fluoride (AsF3)
1057 (JSmol) -499.0 -469.2 35.9 15.1 Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
1058 (JSmol) -444.4 -440.8 19.3 26.8 Oxonium hexafluoroarsenate(V) (AsF6 (H3O)) (ICSD 61236)
1059 (JSmol) -768.8 -703.6 21.2 68.4 Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
1060 (JSmol) -35.4 -26.9 158.1 0.9 78.0 Aluminum arsenide (AlAs)
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)
1066 (JSmol) -79.4 -72.5 42.5 19.2 Arsenic(iii) chloride (AsCl3)
1067 (JSmol) -477.6 -604.8 18.2 48.6 Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
1068 (JSmol) -529.7 -393.2 7.2 15.4 tris(Ethylenediamine)-cobalt(iii) arsenate trihydrate (BIRSUO)
1069 (JSmol) -157.1 -57.5 22.2 38.5 Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
1070 (JSmol) -246.2 -308.7 10.9 69.8 Adamite (Zn2(AsO4)(OH))
1071 (JSmol) -17.0 -17.0 -35.5 0.5 0.2 Gallium arsenide (GaAs)
1072 (JSmol) -157.1 -157.2 -152.0 30.1 34.8 Claudetite (As2O3)
1073 (JSmol) -221.0 -196.7 -235.5 10.6 17.0 Arsenic(v) pentoxide (As2O5) (ICSD 987)
1074 (JSmol) -45.7 -77.5 35.7 51.4 Orpiment (As2S3)
1075 (JSmol) -305.7 -370.2 24.7 29.6 Potassium dihydrogen arsenate (KHAs2O6)
1076 (JSmol) -738.3 -740.1 18.3 22.6 bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
1077 (JSmol) -888.2 -3466.1 45.7 92.9 Erythrite (Co3(AsO4)2 8(H2O))
1078 (JSmol) -837.1 -602.3 25.9 57.3 Annabergite (Ni3(AsO4)2 8(H2O))
1079 (JSmol) -452.3 -465.8 15.4 28.6 H5As3O10
1080 (JSmol) -23.0 -154.5 24.8 55.4 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
1081 (JSmol) -355.0 -263.8 44.9 12.9 Cubic arsenic(iii) oxide (As2O3)
1099 (JSmol) -269.7 -222.2 47.3 22.8 bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
1169 (JSmol) -47.0 -59.1 -51.7 19.2 29.5 Arsenic(iii) bromide (AsBr3)
1170 (JSmol) -260.8 -268.3 17.8 29.9 Tribromo-(15-crown-5)-arsenic (JIGSUN)
1171 (JSmol) -110.1 -116.8 24.9 18.5 Tribromo-(trimethylarsane)-gallium(iii) (TINJEG)
1456 (JSmol) -406.4 -1215.6 37.7 92.1 Hexaoxacyclododecane-di-silver silver tris(hexafluoro-arsenic) (CADXOU)
1457 (JSmol) -666.1 -765.5 32.7 53.6 bis(Tetraoxacyclododecane)-silver hexafluoroarsenate (CIJWIB)
1503 (JSmol) -14.0 -13.5 -17.6 7.7 7.1 Indium arsenide (InAs)
1504 (JSmol) -413.7 -408.1 37.0 38.8 Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
1629 (JSmol) -21.8 -1.0 25.4 27.5 Trimethylarsonium iodide (HAs(Me)3 I)
1664 (JSmol) -13.4 -21.3 38.0 35.8 Me3AsI2 (ZODJOR)
1692 (JSmol) -13.9 -34.9 -21.9 20.3 29.1 Arsenic(iii) iodide (AsI3)
1693 (JSmol) -72.1 -60.7 20.2 24.5 tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)
1925 (JSmol) 568.3 213.1 3.6 8.0 Er Complex Sparkle (BOWXOA)
2238 (JSmol) -399.8 -435.9 8.9 35.0 Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
2298 (JSmol) -659.9 -748.1 28.7 13.1 Mimetite (Pb5As3O12Cl)