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 21 Gallium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.50 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
1092 (JSmol) 0.0 -2.6 36.8 50.0 89.7 Gallium (Ga) (ICSD 634202)
1093 (JSmol) -278.0 -300.4 -207.4 48.7 10.0 Gallium trifluoride (GaF3) (ICSD 22197)
1094 (JSmol) -368.4 -345.6 14.2 11.9 tris(Acetylacetonato)-gallium(iii) (ACACGA)
1095 (JSmol) -548.7 -458.1 31.2 28.8 tris(Guanidinium) hexafluoro-gallium (BUYFOQ01)
1096 (JSmol) -725.2 -1062.4 14.1 43.0 catena-(1,3-Propanediammonium (mu-2-fluoro)-bis(mu-2-hydrogen phosphato)-gallium) (EDEPOS)
1097 (JSmol) -115.4 -105.4 28.0 18.3 Gallium(i) bis(1,3,5-trimethylbenzene) tetrachloro-gallium(iii) (CUPJUS)
1098 (JSmol) -107.4 -96.1 32.1 19.9 bis((mu-2-Chloro)-trans-chloro-methyl-gallium) (ICOHIR)
1099 (JSmol) -125.4 -145.4 -123.1 47.1 12.6 Gallium trichloride (GaCl3) (ICSD 413455)
1100 (JSmol) -260.3 -272.4 -135.2 11.8 42.7 Gallium(iii) oxide (Ga2O3) (ICSD 27431)
1101 (JSmol) -854.8 -1824.9 18.2 76.2 catena-((mu-6-Ethylenediphosphonato)-trans-bis(mu-2-fluoro)-diaqua-di-gallium monohydrate) (XUWVEQ)
1121 (JSmol) -705.8 -680.1 14.0 9.6 catena(bis(Methylammoninum) decaoxadigalliumtrigermanate) (FIGQIV)
1140 (JSmol) -17.0 -17.0 -38.6 0.5 0.6 Gallium arsenide (GaAs)
1226 (JSmol) -80.1 -85.4 14.6 18.8 Gallium(i) hexamethylbenzene tetrabromo-gallium(iii) (CEFSEL)
1227 (JSmol) -67.4 -83.6 23.2 65.8 bis(Dibromo-pyridine-gallium) (BAWVEA)
1238 (JSmol) -92.4 -99.5 -110.9 27.0 37.4 Gallium tribromide (GaBr3) (ICSD 413456)
1241 (JSmol) -110.4 -116.0 24.9 19.9 Tribromo-(trimethylarsane)-gallium(iii) (TINJEG)
1316 (JSmol) -893.6 -954.4 21.3 36.4 Paracelsian (SrGa2Si2O8)
1674 (JSmol) -1246.1 -2371.1 23.4 78.8 Potassium bis((18-crown-6)-potassium) tritellurido-gallium acetonitrile solvate (SURDAK)
1736 (JSmol) -81.7 -81.6 10.5 19.5 bis(mu-2-Isopropylthio-S,S)-tetraiodo-di-gallium (DIGZAU)
1763 (JSmol) -57.1 -47.7 -54.3 6.5 34.2 Gallium triiodide (GaI3) (ICSD 413457)
1766 (JSmol) -72.0 -56.9 19.4 26.2 tris(Iodo)-trimethylarsane-gallium(iii) (TINJAC)