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 34 Vanadium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 13.74 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 106.63 kcal/mol, for 5 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
826 (JSmol) 0.0 1.7 -.- 2.8 -.- Vanadium (V) (ICSD 171003) bcc
827 (JSmol) -295.3 -302.3 13.4 24.4 bis(Acetylacetonato)-oxo-vanadium(iv) (ACACVO01)
828 (JSmol) -188.2 -231.8 33.1 8.1 Hexacarbonyl-vanadium (FONGUK)
829 (JSmol) -159.2 -126.3 57.5 46.4 Vanadium(ii) difluoride (VF2)
830 (JSmol) -190.1 -189.0 31.3 25.3 catena-((mu-2-4,4'-Bipyridine)-(mu-2-fluoro)-difluoro-vanadium(iii)) (UDISIK)
831 (JSmol) -335.4 -334.0 -296.0 64.9 18.9 Vanadium (iv) tetrafluoride (VF4) (ICSD 65785)
832 (JSmol) -482.4 -457.6 13.2 26.7 Ethylenediammonium pentafluoro-oxo-vanadium (ENDFVO)
833 (JSmol) -425.3 -376.3 69.2 23.5 Vanadium(V) pentafluoride (VF5)
834 (JSmol) -672.6 -802.0 14.9 77.3 Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
835 (JSmol) -1008.0 -1008.2 35.7 26.1 bis(Trifluoromethanesulfonate) hexa-aqua-vanadium(ii) (VEPSUE)
836 (JSmol) -45.0 -34.5 35.9 45.6 tris(Dithiolene)-vanadium(iv) (NAMPOG)
837 (JSmol) -145.0 -135.4 -376.9 31.2 75.9 Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
838 (JSmol) -126.3 -134.7 22.2 24.0 (h5-Cyclopentadienyl)-dichloro-oxo-vanadium(v) NIRKUU)
839 (JSmol) -99.1 -52.8 52.7 36.2 Vanadium(ii) dichloride (VCl2)
840 (JSmol) -378.1 -460.6 14.7 27.3 hexakis(Methanol)-vanadium(ii) dichloride (DATBUV)
841 (JSmol) -138.8 -138.6 -82.4 31.2 52.4 Vanadium(iii) trichloride (VCl3) (ICSD 1902637)
842 (JSmol) -361.0 -254.3 23.2 14.5 bis(mu-2-Chloro)-bis(dichloro-bis(trimethylphosphine)-vanadium(iv)) (LEMCIP)
843 (JSmol) -558.7 -487.6 29.0 18.3 Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
844 (JSmol) -387.4 598.4 8.5 -.- Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
845 (JSmol) -291.3 -254.8 -154.4 12.5 79.0 Vanadium(iii) oxide (V2O3) (ICSD 201106)
846 (JSmol) -370.6 -403.7 -302.1 50.7 53.2 Vanadium(v) pentoxide (V2O5) (ICSD 653926)
847 (JSmol) -438.0 -438.6 25.2 32.1 catena-(1,2-Ethylenediammonium bis(mu-2-oxo)-tetraoxo-di-vanadium) (FUDLOF02)
1084 (JSmol) -202.6 -137.0 21.7 16.1 hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
1145 (JSmol) -733.4 -760.7 20.9 16.7 bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
1210 (JSmol) -113.7 -100.0 29.3 26.4 Vanadium(ii) dibromide (VBr2)
1211 (JSmol) -128.2 -87.9 6.7 15.2 tetrakis(mu-2-Bromo)-bis((h5-ethyltetramethyl-cyclopentadienyl)-vanadium(iii)) (NAJXUR)
1253 (JSmol) -149.1 -211.9 23.9 34.0 trans-Dibromo-tetrakis(acetonitrile-N)-vanadium(iii) tribromide (DUSGED)
1285 (JSmol) -205.1 -214.0 10.4 26.6 Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
1732 (JSmol) 22.9 -158.1 54.7 38.3 Vanadium(ii) diiodide (VI2)
1762 (JSmol) -527.8 -490.9 25.4 20.5 hexakis(Urea)-vanadium tris(iodide) (HURVTI01)
1767 (JSmol) -47.1 -174.8 47.4 16.8 Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
1829 (JSmol) -921.5 -896.8 19.7 35.6 Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
2336 (JSmol) -337.3 -401.2 27.8 30.9 Descloizite (PbZn(VO4)(OH))
2374 (JSmol) -874.3 -900.3 36.4 44.2 Vanadinite (Pb5(VO4)3Cl)