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 27 Germanium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 6.62 kcal/mol, for 4 solids
Average unsigned error in PM6-D3H4 HoF: 11.82 kcal/mol, for 4 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1102 (JSmol) -327.9 -304.4 26.9 26.5 (Ethylenediamine)-tetrahydroxy-germanium(iv) (NOHHIC)
1103 (JSmol) -251.8 -240.2 17.4 17.8 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
1104 (JSmol) 20.7 28.8 16.6 7.6 7,7,14,4-Tetramethyldinaphtho-di-germanium (YIHWOB)
1105 (JSmol) -430.6 -433.6 28.1 17.0 Biguanidinium hexafluoro-germanium (NEQFUL)
1106 (JSmol) 33.2 36.2 33.8 14.8 Dimethylgermanium dicyanide (DMCYGE)
1107 (JSmol) -16.4 -3.4 10.4 10.1 Dodecamethyl-cyclohexagermane (DOMEGE)
1108 (JSmol) 0.0 -2.2 3.2 11.9 4.5 Germanium (Ge) (ICSD 256961) hexagonal
1109 (JSmol) 0.0 -2.4 -2.3 3.6 0.9 Germanium (Ge) (ICSD 636535) cubic
1110 (JSmol) -167.1 -187.8 35.3 50.7 Germanium(ii) fluoride (GeF2)
1111 (JSmol) -138.6 -121.6 -129.1 13.4 11.0 Germanium(iv) dioxide (GeO2) (ICSD 59639)
1112 (JSmol) 75.5 93.1 29.3 40.2 Germanocene (CEGTOX)
1113 (JSmol) -321.1 -301.6 28.6 24.2 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)
1114 (JSmol) -263.8 -271.1 18.2 20.0 trans-Tetrafluoro-bis(pyridine)-germanium(iv) (HUMCOH01)
1115 (JSmol) -71.3 -82.0 23.5 29.2 bis(Ethylenediammonium) bis((mu-2-sulfido)-disulfido-germanium) (WADWEE)
1116 (JSmol) -249.5 -179.8 38.0 35.3 1,4-Dioxane dichloro-germanium (DIOXGC03)
1117 (JSmol) -194.2 -132.9 26.1 15.3 Tetramethylammonium trichloro-germanium(ii) (TMACGE20)
1118 (JSmol) -614.2 -844.7 28.7 38.2 Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
1119 (JSmol) -100.8 -95.0 6.8 5.8 hexakis(mu-2-Sulfido)-tetrakis(t-butyl-germanium) (JORPAH)
1120 (JSmol) -427.6 -254.2 69.7 22.0 Germanium chloride (Ge3Cl8) (ICSD 86673)
1121 (JSmol) -705.8 -680.1 14.0 9.6 catena(bis(Methylammoninum) decaoxadigalliumtrigermanate) (FIGQIV)
1165 (JSmol) -2.9 -131.6 17.6 33.5 Germanium(iv) diselenide (GeSe2) (ICSD 614)
1228 (JSmol) -80.7 -27.7 38.7 16.0 Germanium(ii) bromide (GeBr2)
1251 (JSmol) -124.5 -105.2 13.4 24.0 Tetrabromo-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCUF)
1664 (JSmol) -15.3 -198.1 5.2 41.4 Germanium telluride (GeTe) (cubic) (ICSD 600823)
1665 (JSmol) -15.7 -189.8 10.2 27.4 Germanium telluride (GeTe) (hexagonal) (ICSD 56041)
1764 (JSmol) -41.3 -52.6 11.2 26.5 Tri-iodo-methyl-germanium (CUDKIV)
1785 (JSmol) -33.9 -38.8 -66.2 17.5 35.7 Germanium(ii) iodide (GeI4) (ICSD 67896)