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)