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 21 Gallium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

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Average unsigned error in PM7 HoF: 7.19 kcal/mol, for 7 solids
Average unsigned error in PM6-D3H4 HoF: 39.68 kcal/mol, for 7 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1088  (JSmol)     0.0        -2.5       36.8       50.0   89.7   Gallium (Ga) (ICSD 634202)
  1089  (JSmol)  -278.0      -277.4     -207.4       31.1   10.0   Gallium trifluoride (GaF3) (ICSD 22197)
  1090  (JSmol)              -363.0     -345.2       14.4   12.2   tris(Acetylacetonato)-gallium(iii) (ACACGA)
  1091  (JSmol)              -554.7     -453.8       31.2   30.1   tris(Guanidinium) hexafluoro-gallium (BUYFOQ01)
  1092  (JSmol)              -719.5    -1064.1       14.1   43.0   catena-(1,3-Propanediammonium (mu-2-fluoro)-bis(mu-2-hydrogen phosphato)-gallium) (EDEPOS)
  1093  (JSmol)              -115.1     -104.9       28.0   17.2   Gallium(i) bis(1,3,5-trimethylbenzene) tetrachloro-gallium(iii) (CUPJUS)
  1094  (JSmol)              -107.4      -96.1       32.2   19.9   bis((mu-2-Chloro)-trans-chloro-methyl-gallium) (ICOHIR)
  1095  (JSmol)  -125.4      -145.0     -123.1       47.1   13.2   Gallium trichloride (GaCl3) (ICSD 413455)
  1096  (JSmol)  -260.3      -271.8     -135.2       11.8   42.7   Gallium(iii) oxide (Ga2O3) (ICSD 27431)
  1097  (JSmol)              -854.4    -1824.2       18.4   76.2   catena-((mu-6-Ethylenediphosphonato)-trans-bis(mu-2-fluoro)-diaqua-di-gallium monohydrate) (XUWVEQ)
  1117  (JSmol)              -704.4     -680.1       14.2    9.7   catena(bis(Methylammoninum) decaoxadigalliumtrigermanate) (FIGQIV)
  1136  (JSmol)   -17.0       -17.0      -38.6        0.5    0.6   Gallium arsenide (GaAs)
  1222  (JSmol)               -80.0      -85.4       14.6   18.9   Gallium(i) hexamethylbenzene tetrabromo-gallium(iii) (CEFSEL)
  1223  (JSmol)               -62.5      -83.5       23.2   66.1   bis(Dibromo-pyridine-gallium) (BAWVEA)
  1234  (JSmol)   -92.4       -98.6     -110.9       27.0   37.4   Gallium tribromide (GaBr3) (ICSD 413456)
  1237  (JSmol)              -110.3     -116.0       24.9   19.8   Tribromo-(trimethylarsane)-gallium(iii) (TINJEG)
  1312  (JSmol)              -892.2     -954.4       21.3   36.4   Paracelsian (SrGa2Si2O8)
  1667  (JSmol)             -1246.0    -2369.8       23.3   78.7   Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
  1729  (JSmol)               -81.4      -81.5       10.5   19.6   bis(mu-2-Isopropylthio-S,S)-tetraiodo-di-gallium (DIGZAU)
  1756  (JSmol)   -57.1       -47.2      -54.3        4.9   33.9   Gallium triiodide (GaI3) (ICSD 413457)
  1759  (JSmol)               -70.6      -56.9       19.4   26.0   tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)