Accuracy
methyl vanadium(v) oxide dihydroxider
3036 Methyl vanadium(V) oxide dihydroxide (Geo)
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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.
PM7
Methyl vanadium(V) oxide dihydroxide
<V-C> <V=O> <> <V-O> GR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.02843700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.59492300 +1 107.7113019 +1 0.0000000 +0 1 2 0
O 1.78662800 +1 106.7138470 +1 122.2384611 +1 1 2 3
O 1.77701246 +1 106.5226641 +1 115.5333712 +1 1 2 4
H 1.09785641 +1 104.2645386 +1 58.7163649 +1 2 1 3
H 1.08638465 +1 112.3530676 +1 121.7002868 +1 2 1 6
H 1.09793432 +1 104.1833378 +1 121.6624629 +1 2 1 7
H 0.92837979 +1 175.3654880 +1 64.3612109 +1 4 1 2
H 0.92841238 +1 175.2844844 +1 -63.8713988 +1 5 1 2