Time stamp: Sun Jul 12 17:28:18 2020 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: 15.86 kcal/mol, for 12 solids
Average unsigned error in PM6-D3H4 HoF: 142.89 kcal/mol, for 11 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1068  (JSmol)  -194.3      -164.9     -181.9       15.7   13.8   Smithsonite (ZnCO3)
  1069  (JSmol)     0.0        19.4    -1487.7       74.0    -.-   Zinc (Zn) (ICSD 653504) hcp
  1070  (JSmol)              -112.6        -.-       22.4    -.-   Zinc fluoride (ZnF2)
  1071  (JSmol)  -153.4      -135.3        -.-       26.9    -.-   Zinc hydroxide (Zn(OH)2)
  1072  (JSmol)               -67.6      -86.8       27.0   12.0   Zinc oxide (ZnO) (Cubic) (ICSD 38222)
  1073  (JSmol)   -83.8       -74.6      -87.5        6.1    9.8   Zincite (ZnO)
  1074  (JSmol)   -49.2       -41.0      -44.5        5.2    2.9   Sphalerite (ZnS)
  1075  (JSmol)   -46.0       -41.3      -43.3        7.2    3.6   Wurtzite (ZnS)
  1076  (JSmol)  -234.9      -191.4     -222.1       22.3   30.6   Zinkosite (ZnSO4)
  1077  (JSmol)   -99.2      -102.0      -91.1       31.7    8.3   Zinc dichloride (ZnCl2) (ICSD 2459)
  1078  (JSmol)              -157.3     -142.4       23.9   21.5   4,4'-Bipyridinium tetrachloro-zinc (CIQXAB)
  1079  (JSmol)              -804.6     -836.0       24.5   19.7   Hardystonite ((CaO)2(ZnO)(SiO2)2)
  1080  (JSmol)              -188.4     -136.9       20.1   16.2   hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
  1081  (JSmol)              -409.0     -332.2        8.7   13.8   Zincochromite (ZnCr2O4)
  1082  (JSmol)              -425.2     -436.0       11.2   16.4   Hemimorphite (H2Zn2SiO5)
  1083  (JSmol)  -385.3      -376.1     -388.2       11.8   16.0   Willemite (Zn2SiO4)
  1084  (JSmol)              -450.2     -421.2       22.4    9.9   Tarbuttite (Zn2(PO4)(OH))
  1085  (JSmol)             -1541.6    -1522.6       21.7   20.2   Zinc cyclooctaphosphate hydrate (Zn2P4O12 9(H2O))
  1086  (JSmol)              -764.8     -844.2        8.8   19.2   Hydrozincite (Zn5(CO3)2(OH)6)
  1087  (JSmol)             -1035.5    -1176.3       13.0   29.9   Sclarite (Zn7 (OH)10 (CO3)2)
  1135  (JSmol)              -246.9     -181.4       11.6    0.6   Adamite (Zn2(AsO4)(OH))
  1160  (JSmol)   -39.0       -54.6      -14.0        2.3   30.1   Stilleite (ZnSe)
  1167  (JSmol)              -461.8     -643.7       24.1   46.8   bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
  1221  (JSmol)   -78.6       -53.7      -67.7       18.1   21.0   Zinc bromide (ZnBr2)
  1244  (JSmol)               -52.1     -110.6       27.3   23.1   2,2'-Bipyridinedi-ium tetrabromo-zinc(ii) (AGEXAM)
  1245  (JSmol)              -168.8     -267.5       18.5   36.7   bis(Guanidinium) tetrabromo-zinc(ii) (BEYNUO)
  1246  (JSmol)              -152.7     -159.7        8.5   11.6   bis(Tetramethylammonium) tetrabromo-zinc(ii) (CEKLOT01)
  1417  (JSmol)             -2190.4    -2154.1       12.7   11.6   Keggin (PIJFUJ)
  1726  (JSmol)   -49.7       -44.4      -48.9       32.0   22.6   Zinc iodide (ZnI2)
  1777  (JSmol)                10.5       14.6       14.4   18.1   bis(4-Cyano-1-methylpyridinium) tetraiodo-zincate (FEYLOL)
  2106  (JSmol)              -289.7     -240.2       12.0   23.9   Zinc tungstate (ZnWO4)
  2328  (JSmol)              -337.7     -401.1       27.8   31.0   Descloizite (PbZn(VO4)(OH))