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 22 Zirconium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray

(All solids - Periodic Table - Home - Accuracy - Manual)

Average unsigned error in PM7 HoF: 19.69 kcal/mol, for 11 solids
Average unsigned error in PM6-D3H4 HoF: 127.45 kcal/mol, for 10 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
  1341  (JSmol)  -263.0      -267.7     -289.6        0.2   38.2   Arkelite (ZrO2)
  1342  (JSmol)              -619.5     -579.7       27.0   29.1   Ethylenediammonium bis(mu-2-fluoro)-decafluoro-di-zirconium (ENFZRA10)
  1343  (JSmol)  -486.0      -498.0     -467.8        8.2   51.4   Zircon (ZrSiO4)
  1344  (JSmol)     0.0        44.0        -.-       18.2    -.-   Zirconium (Zr) (ICSD 653525) hcp
  1345  (JSmol)  -120.0       -89.5     -510.7       20.6   91.3   Zirconium(ii) dichloride (ZrCl2) (ICSD 20144)
  1346  (JSmol)  -170.0      -153.9     -328.3       39.8   74.6   Zirconium(iii) trichloride (ZrCl3)
  1347  (JSmol)  -529.9      -557.0     -560.5       22.2   15.2   Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
  1348  (JSmol)  -456.8      -466.2     -460.9        2.2    7.3   Zirconium(iv) tetrafluoride (ZrF4)
  1349  (JSmol)              -572.6     -524.1       35.4   34.8   bis(Aminoguanidinium) hexafluoro-zirconate(iv) (KOJVAG02)
  1350  (JSmol)               -77.3      -35.4       22.7   17.7   bis(Tetramethylethylenediamine-lithium) hexamethyl-zirconium (JAMWOJ)
  1351  (JSmol)              -709.3     -611.4       33.2   35.7   tris(Guanidinium) heptafluoro-zirconium (DADVIN)
  1352  (JSmol)  -234.3      -247.9     -271.8       57.8   66.9   Zirconium(iv) tetrachloride (ZrCl4) (ICSD 26049)
  1353  (JSmol)              -989.4     -985.4       22.9   26.2   bis(15-Crown-5-sodium) difluoro-tetrachloro-zirconium(iv) ((JAVKAS)
  1354  (JSmol)              -458.4     -359.0       23.0   13.7   bis(Tetraethylammonium) hexachloro-zirconium (JESFIW)
  1355  (JSmol)              -262.7     -256.2       37.9   34.8   Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
  1356  (JSmol)              -109.1     -395.0       20.2   80.4   Zirconium(iii) tribromide (ZrBr3)
  1357  (JSmol)  -181.8      -200.4     -143.0       34.5    6.5   Zirconium(iv) tetrabromide (ZrBr4) (ICSD 1301292)
  1358  (JSmol)              -211.7     -213.2        8.7   33.0   tetrakis(Acetonitrile-N)-tribromo-zirconium (acetonitrile-N)-pentabromo-zirconium acetonitrile solvate (FINBEJ10)
  1762  (JSmol)   -95.0       -84.3     -442.2       38.7   72.8   Zirconium(iii) triiodide (ZrI3)
  1779  (JSmol)  -115.1      -144.9     -337.6       33.0   40.5   Zirconium(iv) tetraiodide (ZrI4) (ICSD 8068)
  1795  (JSmol)              -363.8     -305.6       21.2   18.8   Tetra-acetonitrile-tri-iodo-zirconium acetonitrile-penta-iodo-zirconium (FINBAF)
  2113  (JSmol)              -713.0     -646.5        5.0   17.2   ZrW2O8