Accuracy

VC11O (BEYRIG)   3031 VC11O (BEYRIG)

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    #  Species Formula
  3021 V(II)(NH3)6H18N6V
  3022 V(II)(NH3)6 (Geo)H18N6V
  3023 V(IV)(CN)6 2T2gC6N6V
  3024 V(II)N6(2+) (BEQQIX) (Geo)C12H18N6V
  3025 V(II)N6(2+) (BEQQIX)C12H18N6V
  3026 V(0)N6 (DPYRDV) (Geo)C30H24N6V
  3027 V(0)N6 (DPYRDV)C30H24N6V
  3028 Vanadium oxideOV
  3029 Vanadium(II) oxide (Geo)OV
  3030 VC11O (BEYRIG) (Geo)C11H12OV
  3031 VC11O (BEYRIG) C11H12OV
  3032 V(IV)ON4 (CAKMAC10) (Geo)C32H34N4OV
  3033 Vanadium(IV) oxide (Geo)O2V
  3034 VC12(+) (CCPZRB) (Geo)C12H10O2V
  3035 VC12(+) (CCPZRB)C12H10O2V
  3036 Methyl vanadium(V) oxide dihydroxide (Geo)CH5O3V
  3037 Vanadium(V) tri-ethoxide oxideC6H15O4V
  3038 VC10(+) (BOBHIJ) (Geo)C14H14O4V
  3039 VC10(+) (BOBHIJ)C14H14O4V
  3040 V(V)O4N2(-) (BALLIJ) (Geo)C18H12N2O4V
  3041 V(V)O4N2(-) (BALLIJ)C18H12N2O4V


ΔHf: 1.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF PULAY PM7
VC11O (BEYRIG)
 H=1.5 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.71426362 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.25622230 +1  119.6657353 +1    0.0000000 +0     1     2     0
  C     3.02104292 +1    0.7307101 +1   91.7976247 +1     1     2     3
  C     2.32418391 +1   59.9399145 +1  -62.9706247 +1     3     1     2
  C     1.44319099 +1   71.7615064 +1  -77.6098159 +1     5     3     1
  C     1.43900127 +1  107.7172945 +1   -3.2408425 +1     6     5     3
  C     2.25841498 +1  118.3827194 +1  121.6782924 +1     1     2     3
  C     1.42870214 +1   73.4060029 +1  144.0231675 +1     8     1     2
  C     1.43936086 +1  108.0151910 +1  -59.8791745 +1     9     8     1
  C     1.44292616 +1  107.7161007 +1   -4.9470478 +1    10     9     8
  C     1.44739743 +1   72.3545825 +1 -115.6483013 +1     8     1     9
  H     1.08226278 +1  128.6631119 +1  157.9564887 +1     3     1     5
  H     2.25331038 +1   86.0243538 +1 -102.1605749 +1     3     1    13
  H     1.08166539 +1  161.9939850 +1 -163.6945689 +1     5     3     6
  H     1.08141894 +1  125.3515235 +1 -167.4438638 +1     6     5     7
  H     1.08089157 +1  125.5008639 +1 -167.1702773 +1     7     6     5
  H     1.08264811 +1  128.4583626 +1 -121.1038600 +1     8     1    12
  H     1.08070744 +1  125.8725650 +1 -172.1994477 +1     9     8    10
  H     1.08122874 +1  125.5823959 +1 -167.4555252 +1    10     9    11
  H     1.08170446 +1  125.4022826 +1 -170.6184587 +1    11    10     9
  H     1.08120115 +1  125.3611843 +1 -124.4099711 +1    12     8     1
  H     1.06616537 +1  117.1689105 +1 -101.9630492 +1     4     2    12
  H     1.06623246 +1  117.2897296 +1 -179.9501799 +1     4     2    23
  C     1.08138959 +1   31.6634633 +1  -51.9903731 +1    14     3     1