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 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: 14.01 kcal/mol, for 6 solids
Average unsigned error in PM6-D3H4 HoF: 106.17 kcal/mol, for 5 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7     PM6-D3H4      PM7 PM6-D3H4 
   823  (JSmol)     0.0         1.6        -.-        3.2    -.-   Vanadium (V) (ICSD 171003) bcc
   824  (JSmol)              -288.0     -302.2       12.1   24.0   bis(Acetylacetonato)-oxo-vanadium(iv) (ACACVO01)
   825  (JSmol)              -187.7     -231.8       33.1    8.2   Hexacarbonyl-vanadium (FONGUK)
   826  (JSmol)              -160.5     -126.5       57.2   49.3   Vanadium(ii) difluoride (VF2)
   827  (JSmol)              -186.6     -188.9       31.0   25.2   catena-((mu-2-4,4'-Bipyridine)-(mu-2-fluoro)-difluoro-vanadium(iii)) (UDISIK)
   828  (JSmol)  -335.4      -333.2     -295.9       65.0   19.8   Vanadium (iv) tetrafluoride (VF4) (ICSD 65785)
   829  (JSmol)              -482.2     -457.2       13.1   28.5   Ethylenediammonium pentafluoro-oxo-vanadium (ENDFVO)
   830  (JSmol)              -422.9     -376.3       69.2   23.5   Vanadium(V) pentafluoride (VF5)
   831  (JSmol)              -672.4     -802.0       14.9   77.3   Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
   832  (JSmol)             -1012.5    -1009.9       35.2   25.7   bis(Trifluoromethanesulfonate) hexa-aqua-vanadium(ii) (VEPSUE)
   833  (JSmol)               -45.4      -33.8       35.9   39.8   tris(Dithiolene)-vanadium(iv) (NAMPOG)
   834  (JSmol)  -145.0      -134.3     -374.5       31.2   75.9   Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
   835  (JSmol)              -125.6     -134.6       22.2   23.8   (h5-Cyclopentadienyl)-dichloro-oxo-vanadium(v) NIRKUU)
   836  (JSmol)               -98.9      -53.7       52.8   36.2   Vanadium(ii) dichloride (VCl2)
   837  (JSmol)              -379.1     -460.9       14.9   27.4   hexakis(Methanol)-vanadium(ii) dichloride (DATBUV)
   838  (JSmol)  -138.8      -138.2      -82.4       31.2   52.4   Vanadium(iii) trichloride (VCl3) (ICSD 1902637)
   839  (JSmol)              -361.1     -254.3       23.3   14.5   bis(mu-2-Chloro)-bis(dichloro-bis(trimethylphosphine)-vanadium(iv)) (LEMCIP)
   840  (JSmol)              -558.5     -487.6       29.0   18.2   Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
   841  (JSmol)              -385.2     3368.9        8.5    -.-   Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
   842  (JSmol)  -291.3      -254.7     -154.4       12.5   79.0   Vanadium(iii) oxide (V2O3) (ICSD 201106)
   843  (JSmol)  -370.6      -403.0     -302.1       46.8   53.2   Vanadium(v) pentoxide (V2O5) (ICSD 653926)
   844  (JSmol)              -440.0     -439.0       25.4   30.5   catena-(1,2-Ethylenediammonium bis(mu-2-oxo)-tetraoxo-di-vanadium) (FUDLOF02)
  1080  (JSmol)              -188.4     -136.9       20.1   16.2   hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
  1141  (JSmol)              -726.4     -760.6       17.1   16.7   bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
  1206  (JSmol)              -113.7     -100.5       29.5   26.1   Vanadium(ii) dibromide (VBr2)
  1207  (JSmol)              -126.4      -87.5        6.8   13.6   tetrakis(mu-2-Bromo)-bis((h5-ethyltetramethyl-cyclopentadienyl)-vanadium(iii)) (NAJXUR)
  1249  (JSmol)              -134.2     -211.4       28.2   33.7   trans-Dibromo-tetrakis(acetonitrile-N)-vanadium(iii) tribromide (DUSGED)
  1281  (JSmol)              -205.5     -214.1       10.4   27.4   Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
  1725  (JSmol)                22.9     -158.3       54.9   38.4   Vanadium(ii) diiodide (VI2)
  1755  (JSmol)              -533.8     -494.3       24.8   17.5   hexakis(Urea)-vanadium tris(iodide) (HURVTI01)
  1760  (JSmol)               -47.1     -173.8       47.4   14.9   Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
  1822  (JSmol)              -919.0     -896.7       19.6   35.5   Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
  2328  (JSmol)              -337.7     -401.1       27.8   31.0   Descloizite (PbZn(VO4)(OH))
  2366  (JSmol)              -874.0     -900.3       36.3   44.2   Vanadinite (Pb5(VO4)3Cl)