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 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.25 kcal/mol, for 11 solids
Average unsigned error in PM6 HoF: 201.01 kcal/mol, for 11 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1275 (JSmol) 0.0 44.0 -953.3 18.2 86.8 Zirconium (Zr) (ICSD 653525) hcp
1276 (JSmol) -86.0 -87.8 16.0 18.7 bis(Tetramethylethylenediamine-lithium) hexamethyl-zirconium (JAMWOJ)
1277 (JSmol) -263.0 -268.4 -286.4 0.2 38.2 Arkelite (ZrO2)
1278 (JSmol) -456.8 -467.2 -457.3 2.6 7.3 Zirconium(iv) tetrafluoride (ZrF4)
1279 (JSmol) -609.9 -577.7 25.2 28.4 Ethylenediammonium bis(mu-2-fluoro)-decafluoro-di-zirconium (ENFZRA10)
1280 (JSmol) -538.3 -504.7 25.6 31.2 bis(Aminoguanidinium) hexafluoro-zirconate(iv) (KOJVAG02)
1281 (JSmol) -669.8 -594.5 35.4 37.9 tris(Guanidinium) heptafluoro-zirconium (DADVIN)
1282 (JSmol) -486.0 -501.4 -461.0 6.7 51.0 Zircon (ZrSiO4)
1283 (JSmol) -529.9 -558.3 -548.8 21.7 15.6 Zirconium(iv) sulfate (ZrS2O8) (ICSD 16001)
1284 (JSmol) -120.0 -88.5 -509.2 14.2 91.3 Zirconium(ii) dichloride (ZrCl2) (ICSD 20144)
1285 (JSmol) -170.0 -153.9 -326.1 39.7 74.5 Zirconium(iii) trichloride (ZrCl3)
1286 (JSmol) -234.3 -240.5 -268.8 51.7 66.9 Zirconium(iv) tetrachloride (ZrCl4) (ICSD 26049)
1287 (JSmol) -985.9 -975.2 19.7 25.6 bis(15-Crown-5-sodium) difluoro-tetrachloro-zirconium(iv) ((JAVKAS)
1288 (JSmol) -470.7 -378.9 17.5 13.1 bis(Tetraethylammonium) hexachloro-zirconium (JESFIW)
1289 (JSmol) -261.8 -246.0 37.8 31.0 Iron hexachlorozirconate (FeZrCl6) (ICSD 39666)
1290 (JSmol) -112.3 -390.0 11.7 80.6 Zirconium(iii) tribromide (ZrBr3)
1291 (JSmol) -181.8 -200.7 -138.4 28.3 6.4 Zirconium(iv) tetrabromide (ZrBr4) (ICSD 1301292)
1292 (JSmol) -211.5 -208.5 7.9 29.6 tetrakis(Acetonitrile-N)-tribromo-zirconium (acetonitrile-N)-pentabromo-zirconium acetonitrile solvate (FINBEJ10)
1696 (JSmol) -95.0 -89.1 -453.9 36.7 86.0 Zirconium(iii) triiodide (ZrI3)
1713 (JSmol) -115.1 -144.6 -323.1 33.7 40.1 Zirconium(iv) tetraiodide (ZrI4) (ICSD 8068)
1729 (JSmol) -371.5 -289.7 7.5 15.5 Tetra-acetonitrile-tri-iodo-zirconium acetonitrile-penta-iodo-zirconium (FINBAF)
2046 (JSmol) -710.0 -637.7 4.4 17.1 ZrW2O8