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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 15.71 kcal/mol, for 12 solids
Average unsigned error in PM6 HoF: 130.47 kcal/mol, for 12 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1003 (JSmol) 0.0 19.4 -1370.0 74.0 70.9 Zinc (Zn) (ICSD 653504) hcp
1004 (JSmol) -68.3 -82.8 23.1 12.6 Zinc oxide (ZnO) (Cubic) (ICSD 38222)
1005 (JSmol) -83.8 -75.2 -84.6 8.7 9.9 Zincite (ZnO)
1006 (JSmol) -153.4 -135.5 -217.0 23.3 86.1 Zinc hydroxide (Zn(OH)2)
1007 (JSmol) -194.3 -164.0 -175.7 12.3 13.9 Smithsonite (ZnCO3)
1008 (JSmol) -113.7 -255.8 21.9 83.0 Zinc fluoride (ZnF2)
1009 (JSmol) -49.2 -42.9 -40.4 0.8 1.4 Sphalerite (ZnS)
1010 (JSmol) -46.0 -40.9 -39.2 7.2 3.7 Wurtzite (ZnS)
1011 (JSmol) -234.9 -189.1 -211.0 18.7 17.0 Zinkosite (ZnSO4)
1012 (JSmol) -99.2 -103.6 -86.5 31.3 6.6 Zinc dichloride (ZnCl2) (ICSD 2459)
1013 (JSmol) -164.3 -122.6 22.0 21.3 4,4'-Bipyridinium tetrachloro-zinc (CIQXAB)
1014 (JSmol) -801.9 -819.8 25.7 20.8 Hardystonite ((CaO)2(ZnO)(SiO2)2)
1015 (JSmol) -187.0 -131.7 18.2 15.2 hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
1016 (JSmol) -409.9 -323.3 9.7 13.9 Zincochromite (ZnCr2O4)
1017 (JSmol) -385.3 -377.0 -375.9 12.3 16.0 Willemite (Zn2SiO4)
1018 (JSmol) -424.6 -420.5 11.4 16.2 Hemimorphite (H2Zn2SiO5)
1019 (JSmol) -448.7 -402.8 20.9 8.5 Tarbuttite (Zn2(PO4)(OH))
1020 (JSmol) -1521.9 -1446.4 18.0 21.6 Zinc cyclooctaphosphate hydrate (Zn2P4O12 9(H2O))
1021 (JSmol) -762.4 -792.4 8.7 19.5 Hydrozincite (Zn5(CO3)2(OH)6)
1022 (JSmol) -1029.3 -1093.1 11.2 29.7 Sclarite (Zn7 (OH)10 (CO3)2)
1070 (JSmol) -246.2 -308.7 10.9 69.8 Adamite (Zn2(AsO4)(OH))
1095 (JSmol) -39.0 -54.7 -9.8 4.6 30.4 Stilleite (ZnSe)
1102 (JSmol) -456.0 -627.1 26.9 46.2 bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
1155 (JSmol) -78.6 -54.2 -62.8 18.0 21.0 Zinc bromide (ZnBr2)
1178 (JSmol) -159.2 -173.6 5.6 10.1 bis(Tetramethylammonium) tetrabromo-zinc(ii) (CEKLOT01)
1179 (JSmol) -59.1 -87.5 18.4 23.1 2,2'-Bipyridinedi-ium tetrabromo-zinc(ii) (AGEXAM)
1180 (JSmol) -155.4 -225.7 13.2 36.4 bis(Guanidinium) tetrabromo-zinc(ii) (BEYNUO)
1351 (JSmol) -2160.8 -2033.6 15.1 12.0 Keggin (PIJFUJ)
1662 (JSmol) -49.7 -47.4 -43.7 32.0 22.6 Zinc iodide (ZnI2)
1711 (JSmol) 6.1 34.9 18.8 17.6 bis(4-Cyano-1-methylpyridinium) tetraiodo-zincate (FEYLOL)
2034 (JSmol) -288.6 -233.1 15.5 24.0 Zinc tungstate (ZnWO4)
2273 (JSmol) -338.4 -386.8 28.0 30.3 Descloizite (PbZn(VO4)(OH))