PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Vanadium(III) EDTA r   3061 Vanadium(III) EDTA (Geo)

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    #  Species Formula
  3051 V(III)O6(3+) (COLNUM) (Geo)H12O6V
  3052 V(III)O6(3+) (COLNUM)H12O6V
  3053 V(II)(H2O)6H12O6V
  3054 V(II)(H2O)6 (Geo)H12O6V
  3055 Vanadium hexacarbonyl (Geo)C6O6V
  3056 V(CO)6(-) (BOBHIJ) (Geo)C6O6V
  3057 V(CO)6(-) (BOBHIJ)C6O6V
  3058 V(II)O6(2+) (DATBUV) (Geo)C6H18O6V
  3059 V(IV)O6(2-) (BOBWEU) (Geo)C18H12O6V
  3060 V(IV)O6(2-) (BOBWEU)C18H12O6V
  3061 Vanadium(III) EDTA (Geo) C10H12N2O8V
  3062 Vanadium(III) EDTAC10H12N2O8V
  3063 V(V)O6(3-) (AOXOVA) (Geo)C4O10V
  3064 V(V)O6(3-) (AOXOVA)C4O10V
  3065 V(IV)O6(2-) (AOXVAN10) (Geo)C4H2O10V
  3066 V(IV)O6(2-) (AOXVAN10)C4H2O10V
  3067 V(III)O6(-) (DABKEW) (Geo)C4H4O10V
  3068 V(III)O6(-) (DABKEW)C4H4O10V
  3069 V(IV)O5(2-) (AJUJEU) (Geo)C6H6O10V
  3070 V(IV)O5(2-) (AJUJEU)C6H6O10V
  3071 Vanadium(I) fluorideFV


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
 <V-N> <><N-V-N> <V-O> GR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.19343000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.22892106 +1   87.2537130 +1    0.0000000 +0     1     2     0
  O     2.02550200 +1   76.8308192 +1  166.7715327 +1     1     2     3
  O     1.88174375 +1   89.4250371 +1  -87.9516089 +1     1     2     4
  O     1.87884536 +1   79.8110019 +1 -170.6152350 +1     1     2     5
  C     1.47852401 +1  103.5596087 +1 -135.9117190 +1     3     1     2
  C     1.48963203 +1   99.9406686 +1  118.6322505 +1     3     1     7
  C     1.49283805 +1  101.7534643 +1  -11.5230403 +1     2     1     3
  C     1.56679625 +1  107.6593421 +1  -32.2409768 +1     7     3     1
  O     1.21312573 +1  119.2653226 +1 -162.4883743 +1    10     7     3
  C     1.28954436 +1  124.8577270 +1  -95.6808889 +1     5     1     2
  O     1.21643513 +1  125.4604938 +1  179.6140022 +1    12     5     1
  H     1.11279957 +1  111.3737423 +1  164.8633758 +1     8     3     1
  H     1.11270634 +1  111.2680836 +1  160.5244295 +1     9     2     1
  C     1.28114373 +1  116.9405853 +1  -30.0802383 +1     4     1     2
  O     1.21819607 +1  126.6755315 +1 -165.4826882 +1    16     4     1
  C     1.29473398 +1  123.3666728 +1   -9.8663229 +1     6     1     2
  O     1.21637718 +1  124.9768824 +1  178.0927621 +1    18     6     1
  H     1.11871037 +1  109.3569947 +1  117.7773803 +1     8     3    14
  H     1.11804404 +1  109.2347078 +1  117.5925053 +1     9     2    15
  C     1.48041993 +1  108.5920122 +1  119.8839360 +1     2     1     9
  C     1.47675771 +1  109.4691632 +1  119.8678918 +1     3     1     8
  C     1.47919759 +1  105.1496678 +1  121.1697738 +1     2     1    22
  O     1.30147268 +1  114.8768528 +1  179.0180836 +1    10     7    11
  H     1.11597572 +1  111.0333278 +1   97.2511933 +1    22     2     1
  H     1.10639602 +1  113.4313803 +1  121.1142208 +1    22     2    26
  H     1.10689319 +1  113.3079050 +1 -135.6131172 +1    23     3     1
  H     1.11244823 +1  111.6875835 +1 -121.2770517 +1    23     3    28
  H     1.11457606 +1  111.8365391 +1   78.5453183 +1    24     2     1
  H     1.10487424 +1  113.3738055 +1  122.2901605 +1    24     2    30
  H     1.11470704 +1  111.9017270 +1  116.2998525 +1     7     3    10
  H     1.10623779 +1  113.4160402 +1  122.0906442 +1     7     3    32