Accuracy

v(ii)(h2o)6r   3053 V(II)(H2O)6 (Geo)

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    #  Species Formula
  3043 Vanadium(V) diacetylacetonate oxideC10H14O5V
  3044 V(IV)O6(2-) (BOBWOE) (Geo)C12H8O5V
  3045 V(IV)O6(2-) (BOBWOE)C12H8O5V
  3046 V(IV)O5N (CUCWUS) (Geo)C15H19NO5V
  3047 V(IV)O3N3 (CAGSAE) (Geo)C14H13N3O5V
  3048 V(IV)O3N3 (CAGSAE)C14H13N3O5V
  3049 VO(H2O)5 (Geo)H10O6V
  3050 V(III)O6(3+) (COLNUM) (Geo)H12O6V
  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) EDTAC10H12N2O8V
  3062 V(V)O6(3-) (AOXOVA) (Geo)C4O10V
  3063 V(V)O6(3-) (AOXOVA)C4O10V


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=2 UHF PULAY QUARTET PM7
V(II)(H2O)6
 <V-O> GR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.15560400 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.34574776 +1  117.8144361 +1    0.0000000 +0     1     2     0
  O     2.38969907 +1   66.3766981 +1  106.0545226 +1     1     2     3
  O     2.38399254 +1   65.2907302 +1   72.2692425 +1     1     2     4
  O     2.33473913 +1  117.7390537 +1  106.9811492 +1     1     2     5
  O     2.34878515 +1   64.8294511 +1  177.7278979 +1     1     6     2
  H     0.98620140 +1  125.2267220 +1    3.8971284 +1     2     1     3
  H     0.99025396 +1  126.5358634 +1  155.5954301 +1     2     1     8
  H     0.97901716 +1  124.5258928 +1  -79.8829277 +1     7     1     4
  H     0.97801574 +1  124.0746655 +1  147.2694336 +1     7     1    10
  H     0.97606236 +1  127.5115929 +1  -32.9077496 +1     4     1     2
  H     0.97835578 +1  120.5742500 +1 -144.7274940 +1     4     1    12
  H     0.97969545 +1  125.5685628 +1 -154.2116173 +1     6     1     2
  H     0.97914129 +1  123.6361167 +1  148.5508479 +1     6     1    14
  H     0.97822003 +1  123.2718096 +1   61.8941553 +1     3     1     2
  H     0.97894053 +1  125.3888409 +1 -147.4899042 +1     3     1    16
  H     0.97770030 +1  123.0523237 +1  118.2141894 +1     5     1     2
  H     0.97783712 +1  124.4729448 +1  144.9141060 +1     5     1    18