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 with X-Ray

(All solids - Periodic Table - Home - PM7 Accuracy - Manual)

Average unsigned error in PM7 HoF: 9.20 kcal/mol, for 6 solids
Average unsigned error in PM6 HoF: 110.14 kcal/mol, for 6 solids

     #     GUI   Heat of formation (Kcal/formula unit) Geometry        Species
                    Ref.        PM7        PM6        PM7    PM6 
   758   (JSmol)     0.0         1.7     -263.8        3.2   93.5  Vanadium (V) (ICSD 171003) bcc
   759   (JSmol)              -290.0     -300.9        8.3   21.0  bis(Acetylacetonato)-oxo-vanadium(iv) (ACACVO01)
   760   (JSmol)              -183.6     -220.5       38.4   10.3  Hexacarbonyl-vanadium (FONGUK)
   761   (JSmol)              -160.9     -118.4       57.4   27.4  Vanadium(ii) difluoride (VF2)
   762   (JSmol)              -184.4     -171.2       29.0   27.6  catena-((mu-2-4,4'-Bipyridine)-(mu-2-fluoro)-difluoro-vanadium(iii)) (UDISIK)
   763   (JSmol)  -335.4      -333.5     -289.0       64.6   17.6  Vanadium (iv) tetrafluoride (VF4) (ICSD 65785)
   764   (JSmol)              -423.3     -370.8       67.2   18.6  Vanadium(V) pentafluoride (VF5)
   765   (JSmol)              -479.8     -449.8       16.0   29.6  Ethylenediammonium pentafluoro-oxo-vanadium (ENDFVO)
   766   (JSmol)              -672.8     -793.6       15.6   77.3  Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
   767   (JSmol)              -975.3     -949.5       15.9   14.2  bis(Trifluoromethanesulfonate) hexa-aqua-vanadium(ii) (VEPSUE)
   768   (JSmol)               -43.6      -16.1       44.8   40.7  tris(Dithiolene)-vanadium(iv) (NAMPOG)
   769   (JSmol)  -145.0      -134.4      -69.5       31.2   57.1  Vanadium(iii) oxychloride (VOCl) (ICSD 1981)
   770   (JSmol)               -99.2      -49.2       51.5   36.1  Vanadium(ii) dichloride (VCl2)
   771   (JSmol)              -124.2     -121.7       22.2   24.8  (h5-Cyclopentadienyl)-dichloro-oxo-vanadium(v) NIRKUU)
   772   (JSmol)              -374.2     -464.4       16.5   24.3  hexakis(Methanol)-vanadium(ii) dichloride (DATBUV)
   773   (JSmol)  -138.8      -140.5      -79.3       30.2   52.4  Vanadium(iii) trichloride (VCl3) (ICSD 1902637)
   774   (JSmol)              -360.9     -263.3       22.7   13.4  bis(mu-2-Chloro)-bis(dichloro-bis(trimethylphosphine)-vanadium(iv)) (LEMCIP)
   775   (JSmol)              -560.3     -477.8       30.0   18.2  Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
   776   (JSmol)              -297.8     -303.0        8.3    5.7  Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
   777   (JSmol)  -291.3      -255.0     -148.7       12.6   78.8  Vanadium(iii) oxide (V2O3) (ICSD 201106)
   778   (JSmol)  -370.6      -373.6     -297.5       11.6   53.3  Vanadium(v) pentoxide (V2O5) (ICSD 653926)
   779   (JSmol)              -440.0     -399.1       21.0   30.1  catena-(1,2-Ethylenediammonium bis(mu-2-oxo)-tetraoxo-di-vanadium) (FUDLOF02)
  1015   (JSmol)              -187.0     -131.7       18.2   15.2  hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
  1076   (JSmol)              -738.3     -740.1       18.3   22.6  bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
  1140   (JSmol)              -113.7      -94.5       29.1   26.3  Vanadium(ii) dibromide (VBr2)
  1141   (JSmol)              -130.2      -97.6        4.9   11.2  tetrakis(mu-2-Bromo)-bis((h5-ethyltetramethyl-cyclopentadienyl)-vanadium(iii)) (NAJXUR)
  1183   (JSmol)              -122.4     -209.2       13.2   31.9  trans-Dibromo-tetrakis(acetonitrile-N)-vanadium(iii) tribromide (DUSGED)
  1216   (JSmol)              -207.6     -207.3        8.5   19.8  Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
  1653   (JSmol)                18.9     -147.5       54.0   38.4  Vanadium(ii) diiodide (VI2)
  1687   (JSmol)              -502.7     -448.6       15.9   17.4  hexakis(Urea)-vanadium tris(iodide) (HURVTI01)
  1694   (JSmol)               -42.6     -171.0       42.3   11.5  Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
  1755   (JSmol)              -911.6     -898.6       10.1   29.6  Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
  2273   (JSmol)              -338.4     -386.8       28.0   30.3  Descloizite (PbZn(VO4)(OH))
  2297   (JSmol)              -875.0     -873.2       35.9   44.2  Vanadinite (Pb5(VO4)3Cl)