PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
V(V)O4N2(-) (BALLIJ)
3042 V(V)O4N2(-) (BALLIJ)
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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