Time stamp: Thu Mar 11 08:55:57 2021
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 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 15.18 kcal/mol, for 9 solids
Average unsigned error in PM6-D3H4 HoF: 33.44 kcal/mol, for 9 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1122 (JSmol) -35.4 -26.9 156.0 0.9 78.0 Aluminum arsenide (AlAs)
1123 (JSmol) 0.0 -25.9 -18.0 27.2 9.4 Arsenic (As) (ICSD 16516) hexagonal
1124 (JSmol) 0.0 -21.3 -18.2 29.8 42.4 Arsenic (As) (ICSD 609832) orthorhombic
1125 (JSmol) -233.4 -178.9 74.8 32.3 Arsenic(iii) fluoride (AsF3)
1126 (JSmol) -100.4 37.6 4.5 -.- Boron arsenide (BAs)-Sphalerite
1127 (JSmol) -498.8 -475.0 36.0 22.9 Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
1128 (JSmol) -444.8 -440.2 26.7 25.3 Oxonium hexafluoroarsenate(V) (AsF6 (H3O)) (ICSD 61236)
1129 (JSmol) -771.6 -715.5 26.3 64.9 Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
1130 (JSmol) -13.0 -16.3 24.4 28.3 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
1131 (JSmol) -10.9 2.2 30.1 21.9 Dimethylarsino dimethyldithioarsinate (DMSARS01)
1132 (JSmol) -23.3 -34.5 30.0 47.1 Realgar (AsS)
1133 (JSmol) -67.9 -55.8 32.0 27.4 tris(Ethylenediammonium) bis(cyclo-hexathioarsenate(iii)) ethylenediamine solvate (DAKKIJ)
1134 (JSmol) -60.7 -65.2 26.3 33.6 2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
1135 (JSmol) -96.6 -76.3 52.2 19.8 Arsenic(iii) chloride (AsCl3)
1136 (JSmol) -478.3 -616.3 18.1 49.7 Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
1137 (JSmol) -532.7 -473.8 9.1 13.1 tris(Ethylenediamine)-cobalt(iii) arsenate trihydrate (BIRSUO)
1138 (JSmol) -155.2 -52.8 20.5 39.2 Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
1139 (JSmol) -247.0 -181.4 11.6 0.6 Adamite (Zn2(AsO4)(OH))
1140 (JSmol) -17.0 -17.0 -38.6 0.5 0.6 Gallium arsenide (GaAs)
1141 (JSmol) -221.0 -196.8 -240.5 12.3 15.7 Arsenic(v) pentoxide (As2O5) (ICSD 987)
1142 (JSmol) -157.1 -185.7 -158.7 63.9 37.7 Claudetite (As2O3)
1143 (JSmol) -45.7 -83.1 35.7 51.1 Orpiment (As2S3)
1144 (JSmol) -306.2 -385.0 23.8 30.3 Potassium dihydrogen arsenate (KHAs2O6)
1145 (JSmol) -733.4 -760.7 20.9 16.7 bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
1146 (JSmol) -956.5 -.- 57.8 -.- Erythrite (Co3(AsO4)2 8(H2O))
1147 (JSmol) -831.3 -653.0 27.5 65.0 Annabergite (Ni3(AsO4)2 8(H2O))
1148 (JSmol) -457.1 -494.5 20.7 28.5 H5As3O10
1149 (JSmol) -34.6 -145.8 39.1 60.0 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
1150 (JSmol) -359.5 -288.7 44.3 18.5 Cubic arsenic(iii) oxide (As2O3)
1168 (JSmol) -271.1 -230.7 48.3 21.1 bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
1239 (JSmol) -47.0 -59.1 -55.9 19.0 30.5 Arsenic(iii) bromide (AsBr3)
1240 (JSmol) -273.4 -271.5 12.8 30.0 Tribromo-(15-crown-5)-arsenic (JIGSUN)
1241 (JSmol) -110.4 -116.0 24.9 19.9 Tribromo-(trimethylarsane)-gallium(iii) (TINJEG)
1526 (JSmol) -408.9 -1227.8 43.4 92.1 Hexaoxacyclododecane-di-silver silver tris(hexafluoro-arsenic) (CADXOU)
1527 (JSmol) -666.5 -759.0 30.8 55.5 bis(Tetraoxacyclododecane)-silver hexafluoroarsenate (CIJWIB)
1574 (JSmol) -14.0 -14.2 -20.9 0.5 7.3 Indium arsenide (InAs)
1575 (JSmol) -416.6 -419.1 38.2 45.4 Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
1702 (JSmol) -22.0 2.0 25.8 35.1 Trimethylarsonium iodide (HAs(Me)3 I)
1737 (JSmol) -13.4 -11.1 37.2 36.7 Me3AsI2 (ZODJOR)
1765 (JSmol) -13.9 -29.6 -28.6 19.6 29.7 Arsenic(iii) iodide (AsI3)
1766 (JSmol) -72.0 -56.9 19.4 26.2 tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)
1994 (JSmol) 559.9 119.9 12.0 7.5 Er Complex Sparkle (BOWXOA)
2308 (JSmol) -401.5 -444.8 21.0 34.4 Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
2370 (JSmol) -662.5 -773.2 29.1 18.5 Mimetite (Pb5As3O12Cl)