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 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: 14.29 kcal/mol, for 9 solids
Average unsigned error in PM6-D3H4 HoF: 33.43 kcal/mol, for 9 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1118  (JSmol)   -35.4       -26.9      156.0        0.9   78.0   Aluminum arsenide (AlAs)
  1119  (JSmol)     0.0       -25.9      -18.0       27.2    9.4   Arsenic (As) (ICSD 16516) hexagonal
  1120  (JSmol)     0.0       -21.3      -18.2       29.8   42.4   Arsenic (As) (ICSD 609832) orthorhombic
  1121  (JSmol)              -233.3     -178.9       74.8   32.3   Arsenic(iii) fluoride (AsF3)
  1122  (JSmol)              -100.1       40.3        4.5    -.-   Boron arsenide (BAs)-Sphalerite
  1123  (JSmol)              -498.3     -475.0       36.7   22.9   Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
  1124  (JSmol)              -445.1     -440.3       26.7   25.5   Oxonium hexafluoroarsenate(V) (AsF6 (H3O)) (ICSD 61236)
  1125  (JSmol)              -771.6     -713.1       26.4   66.8   Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
  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)
  1131  (JSmol)               -95.1      -76.3       52.3   19.2   Arsenic(iii) chloride (AsCl3)
  1132  (JSmol)              -478.5     -616.3       17.3   49.7   Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
  1133  (JSmol)              -532.9     -480.0       10.1   14.5   tris(Ethylenediamine)-cobalt(iii) arsenate trihydrate (BIRSUO)
  1134  (JSmol)              -158.9      -53.6       20.4   40.0   Tris(ethylenediamine)-cobalt(iii) tetrathioarsenate(v) (GEPGEO)
  1135  (JSmol)              -246.9     -181.4       11.6    0.6   Adamite (Zn2(AsO4)(OH))
  1136  (JSmol)   -17.0       -17.0      -38.6        0.5    0.6   Gallium arsenide (GaAs)
  1137  (JSmol)  -221.0      -196.0     -240.5       12.3   15.6   Arsenic(v) pentoxide (As2O5) (ICSD 987)
  1138  (JSmol)  -157.1      -178.0     -158.7       64.8   38.0   Claudetite (As2O3)
  1139  (JSmol)               -44.8      -83.0       35.7   51.4   Orpiment (As2S3)
  1140  (JSmol)              -305.5     -385.0       24.0   30.3   Potassium dihydrogen arsenate (KHAs2O6)
  1141  (JSmol)              -726.4     -760.6       17.1   16.7   bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
  1142  (JSmol)              -949.7        -.-       57.0    -.-   Erythrite (Co3(AsO4)2 8(H2O))
  1143  (JSmol)              -831.7     -653.6       27.5   65.8   Annabergite (Ni3(AsO4)2 8(H2O))
  1144  (JSmol)              -456.3     -495.1       20.5   28.8   H5As3O10
  1145  (JSmol)               -31.5     -145.7       39.1   60.0   7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
  1146  (JSmol)              -358.4     -285.0       44.3   17.9   Cubic arsenic(iii) oxide (As2O3)
  1164  (JSmol)              -271.1     -230.7       48.3   20.7   bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
  1235  (JSmol)   -47.0       -58.0      -55.9       18.8   30.3   Arsenic(iii) bromide (AsBr3)
  1236  (JSmol)              -268.7     -271.4       12.8   30.0   Tribromo-(15-crown-5)-arsenic (JIGSUN)
  1237  (JSmol)              -110.3     -116.0       24.9   19.8   Tribromo-(trimethylarsane)-gallium(iii) (TINJEG)
  1522  (JSmol)              -408.8    -1227.7       43.4   92.1   Hexaoxacyclododecane-di-silver silver tris(hexafluoro-arsenic) (CADXOU)
  1523  (JSmol)              -666.5     -758.1       30.5   54.9   bis(Tetraoxacyclododecane)-silver hexafluoroarsenate (CIJWIB)
  1569  (JSmol)   -14.0       -14.3      -20.9        0.5    7.4   Indium arsenide (InAs)
  1570  (JSmol)              -416.7     -419.1       38.2   45.4   Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
  1695  (JSmol)               -21.6        2.0       25.4   35.1   Trimethylarsonium iodide (HAs(Me)3 I)
  1730  (JSmol)                -9.3      -11.1       38.0   36.7   Me3AsI2 (ZODJOR)
  1758  (JSmol)   -13.9       -29.6      -28.6       19.5   29.7   Arsenic(iii) iodide (AsI3)
  1759  (JSmol)               -70.6      -56.9       19.4   26.0   tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)
  1986  (JSmol)               560.0      119.9       12.1    7.5   Er Complex Sparkle (BOWXOA)
  2300  (JSmol)              -401.7     -444.8       21.1   34.5   Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
  2362  (JSmol)              -662.3     -773.2       29.1   18.5   Mimetite (Pb5As3O12Cl)