Accuracy
V(CO)6(-) (BOBHIJ)
3056 V(CO)6(-) (BOBHIJ)
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Geometry predicted using PM7
ΔHf: -265.3 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 PM7
V(CO)6(-) (BOBHIJ)
H=-265.3 HR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.85304717 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.18265047 +1 179.9395587 +1 180.0000000 +0 2 1 0
O 3.03438888 +1 70.1694889 +1 -146.9571223 +1 1 2 3
O 3.03555892 +1 113.5070228 +1 -59.2305940 +1 1 2 4
O 3.03557672 +1 103.9783935 +1 -123.8214923 +1 1 5 2
C 1.86646014 +1 73.4383729 +1 -125.1168830 +1 1 2 4
C 1.86634357 +1 73.4396789 +1 -109.7766272 +1 1 2 7
C 1.18280139 +1 37.8315089 +1 0.0038107 +1 4 2 1
C 1.17610067 +1 28.9384696 +1 2.5360983 +1 5 2 1
C 1.17612737 +1 4.8285424 +1 16.5026374 +1 6 1 7
O 1.17612624 +1 121.5390067 +1 -173.6929594 +1 7 2 1
O 1.17610405 +1 121.5544519 +1 173.7001240 +1 8 2 1