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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 7.57 kcal/mol, for 7 solids
Average unsigned error in PM6 HoF: 41.46 kcal/mol, for 7 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1023 (JSmol) 0.0 -2.5 40.9 47.8 75.2 Gallium (Ga) (ICSD 634202)
1024 (JSmol) -362.5 -350.1 7.5 9.5 tris(Acetylacetonato)-gallium(iii) (ACACGA)
1025 (JSmol) -278.0 -278.1 -204.8 21.4 10.0 Gallium trifluoride (GaF3) (ICSD 22197)
1026 (JSmol) -503.6 -430.2 34.5 31.7 tris(Guanidinium) hexafluoro-gallium (BUYFOQ01)
1027 (JSmol) -723.4 -1017.7 12.5 42.7 catena-(1,3-Propanediammonium (mu-2-fluoro)-bis(mu-2-hydrogen phosphato)-gallium) (EDEPOS)
1028 (JSmol) -107.7 -94.3 31.6 19.0 bis((mu-2-Chloro)-trans-chloro-methyl-gallium) (ICOHIR)
1029 (JSmol) -113.0 -107.0 16.3 19.5 Gallium(i) bis(1,3,5-trimethylbenzene) tetrachloro-gallium(iii) (CUPJUS)
1030 (JSmol) -125.4 -145.1 -118.7 46.2 13.2 Gallium trichloride (GaCl3) (ICSD 413455)
1031 (JSmol) -260.3 -273.7 -129.4 11.7 42.7 Gallium(iii) oxide (Ga2O3) (ICSD 27431)
1032 (JSmol) -852.9 -1794.6 17.1 75.5 catena-((mu-6-Ethylenediphosphonato)-trans-bis(mu-2-fluoro)-diaqua-di-gallium monohydrate) (XUWVEQ)
1052 (JSmol) -703.2 -646.6 14.5 8.6 catena(bis(Methylammoninum) decaoxadigalliumtrigermanate) (FIGQIV)
1071 (JSmol) -17.0 -17.0 -35.5 0.5 0.2 Gallium arsenide (GaAs)
1156 (JSmol) -79.1 -91.7 12.7 17.4 Gallium(i) hexamethylbenzene tetrabromo-gallium(iii) (CEFSEL)
1157 (JSmol) -63.3 -59.7 17.4 30.6 bis(Dibromo-pyridine-gallium) (BAWVEA)
1168 (JSmol) -92.4 -101.8 -105.8 26.6 37.5 Gallium tribromide (GaBr3) (ICSD 413456)
1171 (JSmol) -110.1 -116.8 24.9 18.5 Tribromo-(trimethylarsane)-gallium(iii) (TINJEG)
1246 (JSmol) -891.5 -944.0 21.4 36.4 Paracelsian (SrGa2Si2O8)
1601 (JSmol) -1232.0 -2376.6 35.5 79.5 Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
1663 (JSmol) -81.5 -83.6 10.5 19.2 bis(mu-2-Isopropylthio-S,S)-tetraiodo-di-gallium (DIGZAU)
1690 (JSmol) -57.1 -49.2 -50.6 6.7 33.9 Gallium triiodide (GaI3) (ICSD 413457)
1693 (JSmol) -72.1 -60.7 20.2 24.5 tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)