Accuracy

V(V)O4N2(-) (BALLIJ)   3041 V(V)O4N2(-) (BALLIJ)

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    #  Species Formula
  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
  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


ΔHf: -190.2 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 PULAY PM7
V(V)O4N2(-) (BALLIJ)
 H=-190.2 HR=PW91D
  V     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.58403363 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.12804650 +1   98.4157518 +1    0.0000000 +0     1     2     0
  N     2.35256835 +1  160.1232568 +1  -64.4269379 +1     1     2     3
  C     1.32595540 +1  130.3771668 +1 -112.9959909 +1     4     1     2
  C     1.42593617 +1  121.8443591 +1 -162.9154533 +1     5     4     1
  C     1.37152781 +1  119.5996543 +1   -0.2234920 +1     6     5     4
  C     2.50189754 +1  147.6863097 +1    0.5401512 +1     7     6     5
  C     1.38539349 +1  147.9391015 +1    1.1374655 +1     8     7     6
  C     1.39314095 +1  122.5435780 +1   -0.7781352 +1     9     8     7
  C     1.40821280 +1  120.2020968 +1    0.2582625 +1    10     9     8
  C     1.41118564 +1   28.2341213 +1   -1.1700536 +1     8     7     9
  C     1.36876162 +1  108.6787444 +1 -163.6632118 +1     4     1     5
  O     1.58401608 +1  114.2709045 +1  171.2371805 +1     1     2     4
  O     2.12621710 +1  101.6867792 +1  104.9674839 +1     1     2    14
  N     2.35502124 +1   85.3246406 +1   72.1453904 +1     1     2    15
  C     1.26329500 +1  118.5253419 +1   63.8351448 +1    15     1     2
  C     1.32601776 +1  130.4762584 +1   74.9949422 +1    16     1     2
  C     1.36891934 +1  108.4457585 +1 -163.1196173 +1    16     1    18
  C     1.40805558 +1  123.3664433 +1 -164.9374335 +1    17    15     1
  C     1.42587809 +1  121.8484198 +1 -162.2840909 +1    18    16     1
  C     1.41355009 +1  123.0301863 +1  166.5470697 +1    19    16     1
  C     1.39336179 +1  120.1886866 +1 -178.9943356 +1    20    17    15
  C     1.37152942 +1  119.5898646 +1   -0.1738766 +1    21    18    16
  C     1.38521073 +1  122.5449571 +1    0.1735072 +1    23    20    17
  H     1.09958949 +1  117.3143404 +1  179.8298432 +1     5     4     6
  H     1.08414566 +1  118.7643063 +1 -179.8730560 +1     6     5     7
  H     1.08504711 +1  121.5077389 +1  179.8071184 +1     7     6     8
  H     1.07904879 +1   91.2587893 +1 -179.6487069 +1     8     7    12
  H     1.09040970 +1  118.9635127 +1  179.9305137 +1     9     8    10
  H     1.08069394 +1  121.3905405 +1  178.9574892 +1    10     9    11
  H     1.09948478 +1  117.3020729 +1  179.7986877 +1    18    16    21
  H     1.08063799 +1  118.4141402 +1 -179.0482726 +1    20    17    23
  H     1.08419795 +1  118.7683213 +1 -179.8978836 +1    21    18    24
  H     1.09046400 +1  118.4569816 +1 -179.8637124 +1    23    20    25
  H     1.08506408 +1  121.5050565 +1 -179.6806366 +1    24    21    18
  H     1.07906104 +1  120.8155046 +1 -179.7310516 +1    25    23    20