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 32 Zinc-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 15.69 kcal/mol, for 12 solids
Average unsigned error in PM6-D3H4 HoF: 142.88 kcal/mol, for 11 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1072 (JSmol) -194.3 -165.2 -181.9 15.8 13.8 Smithsonite (ZnCO3)
1073 (JSmol) 0.0 19.4 -1487.7 74.0 -.- Zinc (Zn) (ICSD 653504) hcp
1074 (JSmol) -112.8 -.- 22.4 -.- Zinc fluoride (ZnF2)
1075 (JSmol) -153.4 -135.6 -.- 26.0 -.- Zinc hydroxide (Zn(OH)2)
1076 (JSmol) -77.2 -86.8 49.5 12.0 Zinc oxide (ZnO) (Cubic) (ICSD 38222)
1077 (JSmol) -83.8 -74.8 -87.5 6.0 9.8 Zincite (ZnO)
1078 (JSmol) -49.2 -41.1 -44.5 5.2 3.3 Sphalerite (ZnS)
1079 (JSmol) -46.0 -41.3 -43.3 7.2 3.8 Wurtzite (ZnS)
1080 (JSmol) -234.9 -192.2 -222.2 23.2 30.9 Zinkosite (ZnSO4)
1081 (JSmol) -99.2 -102.0 -91.1 31.8 8.4 Zinc dichloride (ZnCl2) (ICSD 2459)
1082 (JSmol) -165.7 -142.4 24.1 21.7 4,4'-Bipyridinium tetrachloro-zinc (CIQXAB)
1083 (JSmol) -804.4 -836.0 24.5 19.7 Hardystonite ((CaO)2(ZnO)(SiO2)2)
1084 (JSmol) -202.6 -137.0 21.7 16.1 hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
1085 (JSmol) -410.2 -332.2 8.7 13.8 Zincochromite (ZnCr2O4)
1086 (JSmol) -425.8 -435.2 11.2 16.9 Hemimorphite (H2Zn2SiO5)
1087 (JSmol) -385.3 -376.0 -388.1 11.8 16.0 Willemite (Zn2SiO4)
1088 (JSmol) -454.6 -420.1 21.9 9.8 Tarbuttite (Zn2(PO4)(OH))
1089 (JSmol) -1537.0 -1521.3 21.6 19.3 Zinc cyclooctaphosphate hydrate (Zn2P4O12 9(H2O))
1090 (JSmol) -762.5 -845.9 8.7 17.6 Hydrozincite (Zn5(CO3)2(OH)6)
1091 (JSmol) -1032.1 -1182.7 13.0 32.1 Sclarite (Zn7 (OH)10 (CO3)2)
1139 (JSmol) -247.0 -181.4 11.6 0.6 Adamite (Zn2(AsO4)(OH))
1164 (JSmol) -39.0 -54.6 -14.0 2.4 30.1 Stilleite (ZnSe)
1171 (JSmol) -461.9 -644.1 24.1 46.9 bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
1225 (JSmol) -78.6 -54.0 -67.7 18.1 21.0 Zinc bromide (ZnBr2)
1248 (JSmol) -54.5 -110.6 27.3 23.2 2,2'-Bipyridinedi-ium tetrabromo-zinc(ii) (AGEXAM)
1249 (JSmol) -166.9 -322.4 18.3 47.9 bis(Guanidinium) tetrabromo-zinc(ii) (BEYNUO)
1250 (JSmol) -153.9 -159.7 8.5 11.4 bis(Tetramethylammonium) tetrabromo-zinc(ii) (CEKLOT01)
1421 (JSmol) -2189.1 -2159.4 12.5 12.3 Keggin (PIJFUJ)
1733 (JSmol) -49.7 -44.6 -48.9 32.0 22.7 Zinc iodide (ZnI2)
1784 (JSmol) 5.4 14.6 14.8 18.0 bis(4-Cyano-1-methylpyridinium) tetraiodo-zincate (FEYLOL)
2114 (JSmol) -290.1 -240.2 11.6 23.9 Zinc tungstate (ZnWO4)
2336 (JSmol) -337.3 -401.2 27.8 30.9 Descloizite (PbZn(VO4)(OH))