Accuracy

Vanadium(III) EDTA   3061 Vanadium(III) EDTA

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    #  Species Formula
  3051 V(III)O6(3+) (COLNUM)H12O6V
  3052 V(II)(H2O)6H12O6V
  3053 V(II)(H2O)6 (Geo)H12O6V
  3054 Vanadium hexacarbonyl (Geo)C6O6V
  3055 V(CO)6(-) (BOBHIJ) (Geo)C6O6V
  3056 V(CO)6(-) (BOBHIJ)C6O6V
  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) EDTA C10H12N2O8V
  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


ΔHf: -401.6 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 PULAY PM7
Vanadium(III) EDTA
 H=-401.6 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.26580680 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.26586703 +1   79.7302528 +1    0.0000000 +0     1     2     0
  O     1.84180883 +1   78.7094286 +1  168.6593902 +1     1     2     3
  O     1.89611265 +1   87.2988190 +1  -89.9176214 +1     1     2     4
  O     1.89599539 +1   78.4319764 +1 -168.1050905 +1     1     2     5
  C     1.48151429 +1  101.6570341 +1 -134.7556205 +1     3     1     2
  C     1.48552075 +1  107.6575706 +1  119.9499241 +1     3     1     7
  C     1.48551617 +1  107.7132672 +1  -14.7139078 +1     2     1     3
  C     1.56242299 +1  108.1702736 +1  -33.9129137 +1     7     3     1
  O     1.21410479 +1  119.2781056 +1 -160.2277306 +1    10     7     3
  C     1.28734097 +1  124.3481413 +1  -90.0982592 +1     5     1     2
  O     1.21838090 +1  125.1686693 +1  177.6702340 +1    12     5     1
  H     1.11132105 +1  112.0723794 +1  163.0531331 +1     8     3     1
  H     1.11129920 +1  112.0388953 +1  162.9023496 +1     9     2     1
  C     1.30196776 +1  120.8771007 +1  -28.2248356 +1     4     1     2
  O     1.21400603 +1  125.3725546 +1 -166.3422391 +1    16     4     1
  C     1.28732643 +1  124.3528692 +1   -9.9479883 +1     6     1     2
  O     1.21838029 +1  125.2239699 +1  177.3756329 +1    18     6     1
  H     1.11695299 +1  109.4809870 +1  118.4466980 +1     8     3    14
  H     1.11679542 +1  109.4889063 +1  118.5372847 +1     9     2    15
  C     1.48091955 +1  107.3496281 +1  122.0261067 +1     2     1     9
  C     1.48106671 +1  107.3599569 +1  121.9509411 +1     3     1     8
  C     1.48161980 +1  101.5928323 +1  118.0521511 +1     2     1    22
  O     1.30199591 +1  115.3573904 +1  178.8544762 +1    10     7    11
  H     1.11373851 +1  111.6257677 +1   95.3088456 +1    22     2     1
  H     1.10645179 +1  113.3103055 +1  121.0985713 +1    22     2    26
  H     1.10641589 +1  113.2824877 +1 -143.3501368 +1    23     3     1
  H     1.11380943 +1  111.6379758 +1 -121.0726285 +1    23     3    28
  H     1.11692280 +1  111.3648979 +1   81.9752869 +1    24     2     1
  H     1.10649486 +1  113.4613043 +1  121.7841416 +1    24     2    30
  H     1.11700276 +1  111.3416438 +1  116.0174317 +1     7     3    10
  H     1.10635900 +1  113.4581049 +1  121.8122420 +1     7     3    32