Accuracy

V(III)O6(-) (DABKEW)   3067 V(III)O6(-) (DABKEW)

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    #  Species Formula
  3057 V(II)O6(2+) (DATBUV) (Geo)C6H18O6V
  3058 V(IV)O6(2-) (BOBWEU) (Geo)C18H12O6V
  3059 V(IV)O6(2-) (BOBWEU)C18H12O6V
  3060 Vanadium(III) EDTA (Geo)C10H12N2O8V
  3061 Vanadium(III) EDTAC10H12N2O8V
  3062 V(V)O6(3-) (AOXOVA) (Geo)C4O10V
  3063 V(V)O6(3-) (AOXOVA)C4O10V
  3064 V(IV)O6(2-) (AOXVAN10) (Geo)C4H2O10V
  3065 V(IV)O6(2-) (AOXVAN10)C4H2O10V
  3066 V(III)O6(-) (DABKEW) (Geo)C4H4O10V
  3067 V(III)O6(-) (DABKEW) C4H4O10V
  3068 V(IV)O5(2-) (AJUJEU) (Geo)C6H6O10V
  3069 V(IV)O5(2-) (AJUJEU)C6H6O10V
  3070 Vanadium(I) fluorideFV
  3071 Vanadium(I) fluoride (Geo)FV
  3072 Vanadium(V) fluoride dioxideO2FV
  3073 Vanadium(V) fluoride dioxide (Geo)O2FV
  3074 Vanadium(III) trifluorideF3V
  3075 Vanadium(III) fluoride (Geo)F3V
  3076 Vanadium(V) oxyfluoride (Geo)OF3V
  3077 Vanadium(IV) tetrafluoride 2EF4V


ΔHf: -498.7 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.
  
 CHARGE=-1 UHF PM7
V(III)O6(-) (DABKEW)
 H=-498.7 HR=PW91D
  V     0.00000000 +0   0.00000000 +0   0.00000000 +0
  O     3.61628713 +1   0.00000000 +0   0.00000000 +0
  O     0.47598372 +1   1.98540939 +1   0.00000000 +0
  O     0.42750168 +1   3.79839039 +1   1.30957821 +1
  C     0.34057990 +1   2.61148586 +1   1.11300243 +1
  H     3.03338062 +1  -0.44816681 +1   0.61737260 +1
  H     3.02548118 +1   0.55318377 +1  -0.52487583 +1
  O    -3.59409028 +1  -0.52521227 +1   0.12942570 +1
  O    -0.59191727 +1  -1.95939653 +1   0.00093862 +1
  O     0.31473375 +1  -0.43743636 +1  -1.75423259 +1
  O    -0.18458365 +1   0.38121662 +1   1.78522135 +1
  C     0.02804508 +1   1.61023128 +1   2.29730044 +1
  H    -3.14147765 +1   0.02764199 +1   0.77072247 +1
  H    -2.95101917 +1  -1.21643118 +1  -0.07651616 +1
  C    -0.37144599 +1  -2.62165564 +1  -1.08034127 +1
  C     0.07547887 +1  -1.66555596 +1  -2.25447652 +1
  O    -0.02571444 +1   1.83144140 +1   3.47069476 +1
  O    -0.49986260 +1  -3.80884441 +1  -1.24976757 +1
  O     0.18101358 +1  -1.92185532 +1  -3.41728192 +1