Accuracy

VC12(plus) (CCPZRB)   3035 VC12(+) (CCPZRB)

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    #  Species Formula
  3025 V(II)N6(2+) (BEQQIX)C12H18N6V
  3026 V(0)N6 (DPYRDV) (Geo)C30H24N6V
  3027 V(0)N6 (DPYRDV)C30H24N6V
  3028 Vanadium oxideOV
  3029 Vanadium(II) oxide (Geo)OV
  3030 VC11O (BEYRIG) (Geo)C11H12OV
  3031 VC11O (BEYRIG)C11H12OV
  3032 V(IV)ON4 (CAKMAC10) (Geo)C32H34N4OV
  3033 Vanadium(IV) oxide (Geo)O2V
  3034 VC12(+) (CCPZRB) (Geo)C12H10O2V
  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


ΔHf: 88.2 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
VC12(+) (CCPZRB)
 H=88.2 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.04852700 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.04719189 +1   82.6476201 +1    0.0000000 +0     1     2     0
  O     1.14403152 +1  177.3485432 +1 -126.1511290 +1     2     1     3
  C     2.26021941 +1   95.3563122 +1  -70.8242680 +1     1     2     3
  C     1.44361805 +1   71.4606941 +1  -49.5997708 +1     5     1     2
  C     1.43899258 +1  107.8827429 +1  -63.2187683 +1     6     5     1
  C     1.43598195 +1  107.9817322 +1   -0.2539899 +1     7     6     5
  C     1.44019461 +1   72.0699657 +1 -116.6471590 +1     5     1     6
  C     2.27548452 +1  130.8557536 +1  152.3750210 +1     1     2     5
  C     1.43504187 +1   72.1389100 +1   98.7576212 +1    10     1     2
  C     1.43591042 +1  108.2992670 +1  -61.9576020 +1    11    10     1
  C     1.43889141 +1  107.9998653 +1   -0.3114290 +1    12    11    10
  C     1.44013530 +1   70.8941089 +1 -117.0519820 +1    10     1    11
  H     1.08807318 +1  132.3898416 +1 -120.9633616 +1    10     1    14
  H     1.08825966 +1  125.3042867 +1 -168.0603468 +1    11    10    12
  H     1.08807065 +1  125.3562763 +1 -168.1086653 +1    12    11    13
  H     1.08931956 +1  124.9322189 +1 -162.9048271 +1    13    12    11
  H     1.08930086 +1  124.8803627 +1 -134.2154540 +1    14    10     1
  H     1.08910712 +1  135.8972797 +1 -122.0453973 +1     5     1     9
  H     1.08929821 +1  124.8730442 +1 -163.2797833 +1     6     5     7
  H     1.08787929 +1  125.4699279 +1 -168.0696982 +1     7     6     8
  H     1.08821805 +1  125.2436111 +1 -167.6608813 +1     8     7     6
  H     1.08793572 +1  125.4218237 +1 -129.0029555 +1     9     5     1
  O     1.14413026 +1  174.6869623 +1  168.9663786 +1     3     1     2