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 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: 19.95 kcal/mol, for 11 solids
Average unsigned error in PM6-D3H4 HoF: 127.34 kcal/mol, for 10 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1345 (JSmol) -263.0 -268.2 -289.6 2.5 38.3 Arkelite (ZrO2)
1346 (JSmol) -619.1 -580.0 27.0 28.0 Ethylenediammonium bis(mu-2-fluoro)-decafluoro-di-zirconium (ENFZRA10)
1347 (JSmol) -486.0 -497.1 -467.8 8.1 51.4 Zircon (ZrSiO4)
1348 (JSmol) 0.0 44.0 -.- 18.2 -.- Zirconium (Zr) (ICSD 653525) hcp
1349 (JSmol) -120.0 -88.8 -510.7 20.6 91.3 Zirconium(ii) dichloride (ZrCl2) (ICSD 20144)
1350 (JSmol) -170.0 -154.9 -328.3 43.7 74.6 Zirconium(iii) trichloride (ZrCl3)
1351 (JSmol) -529.9 -556.7 -560.5 22.2 15.2 Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
1352 (JSmol) -456.8 -467.2 -460.9 2.7 7.3 Zirconium(iv) tetrafluoride (ZrF4)
1353 (JSmol) -568.9 -526.7 35.4 32.7 bis(Aminoguanidinium) hexafluoro-zirconate(iv) (KOJVAG02)
1354 (JSmol) -77.8 -37.5 22.7 18.4 bis(Tetramethylethylenediamine-lithium) hexamethyl-zirconium (JAMWOJ)
1355 (JSmol) -708.1 -610.6 33.3 35.4 tris(Guanidinium) heptafluoro-zirconium (DADVIN)
1356 (JSmol) -234.3 -248.9 -271.8 57.6 66.8 Zirconium(iv) tetrachloride (ZrCl4) (ICSD 26049)
1357 (JSmol) -989.7 -986.3 22.9 29.5 bis(15-Crown-5-sodium) difluoro-tetrachloro-zirconium(iv) ((JAVKAS)
1358 (JSmol) -458.1 -359.1 23.0 13.8 bis(Tetraethylammonium) hexachloro-zirconium (JESFIW)
1359 (JSmol) -261.3 -256.2 37.9 34.8 Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
1360 (JSmol) -110.1 -395.0 21.7 80.4 Zirconium(iii) tribromide (ZrBr3)
1361 (JSmol) -181.8 -200.3 -143.0 34.5 6.5 Zirconium(iv) tetrabromide (ZrBr4) (ICSD 1301292)
1362 (JSmol) -211.6 -213.6 8.7 33.3 tetrakis(Acetonitrile-N)-tribromo-zirconium (acetonitrile-N)-pentabromo-zirconium acetonitrile solvate (FINBEJ10)
1769 (JSmol) -95.0 -82.7 -441.1 38.0 74.9 Zirconium(iii) triiodide (ZrI3)
1786 (JSmol) -115.1 -145.3 -337.6 33.0 40.5 Zirconium(iv) tetraiodide (ZrI4) (ICSD 8068)
1802 (JSmol) -363.7 -305.6 21.2 18.8 Tetra-acetonitrile-tri-iodo-zirconium acetonitrile-penta-iodo-zirconium (FINBAF)
2121 (JSmol) -713.3 -646.5 4.9 17.2 ZrW2O8