Accuracy

V(IV)O6(2-) (BOBWOE)   3045 V(IV)O6(2-) (BOBWOE)

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    #  Species Formula
  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
  3042 V(IV)O5 (ACACVO) (Geo)C10H14O5V
  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


ΔHf: -244.4 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=-2 UHF PM7
V(IV)O6(2-) (BOBWOE)
 H=-244.4 HR=PW91D
  V     0.00000000 +0   0.00000000 +0   0.00000000 +0
  O     1.99017887 +1   0.00000000 +0   0.00000000 +0
  O     0.25191290 +1   1.97109675 +1   0.00000000 +0
  O    -1.70920266 +1   0.26410585 +1   0.97626158 +1
  O    -0.02426388 +1  -1.73207631 +1   0.97796438 +1
  O    -0.40280899 +1  -0.36044634 +1  -1.48963151 +1
  C     2.48012809 +1   1.19817027 +1  -0.04520224 +1
  C     1.50091956 +1   2.30822313 +1  -0.04683684 +1
  C     1.95105532 +1   3.61633466 +1  -0.10301164 +1
  C     3.34361089 +1   3.86753360 +1  -0.16045956 +1
  C     4.25353438 +1   2.83702712 +1  -0.15831489 +1
  C     3.83314426 +1   1.48552835 +1  -0.09896859 +1
  C    -1.93652417 +1  -0.66895215 +1   1.84514478 +1
  C    -0.98512877 +1  -1.80198548 +1   1.84377929 +1
  C    -1.17771332 +1  -2.85581368 +1   2.72023282 +1
  C    -2.28526116 +1  -2.82723564 +1   3.60297573 +1
  C    -3.16595428 +1  -1.77135854 +1   3.60826729 +1
  C    -3.00170514 +1  -0.67354552 +1   2.72869628 +1
  H     1.24648979 +1   4.43009627 +1  -0.10843172 +1
  H     3.67622432 +1   4.89514986 +1  -0.20731994 +1
  H     5.31410390 +1   3.04114047 +1  -0.20496753 +1
  H     4.55504247 +1   0.68745389 +1  -0.10062716 +1
  H    -0.49408446 +1  -3.68711172 +1   2.72650025 +1
  H    -2.42449100 +1  -3.66099926 +1   4.27733145 +1
  H    -4.00697406 +1  -1.76114798 +1   4.28758663 +1
  H    -3.69635256 +1   0.14823660 +1   2.74096497 +1