Accuracy
methyl manganese(vi) trioxider
3244 Methyl manganese(VI) trioxide (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.
SHIFT=80 PULAY PM7
Methyl manganese(VI) trioxide
<Mn=O> <><> <><><> <Mn-C> GR=PW91D
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 1.58945900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.58558617 +1 111.8237782 +1 0.0000000 +0 2 1 0
O 1.58560621 +1 111.8917423 +1 126.4749453 +1 2 1 3
C 1.98808400 +1 107.1767319 +1 116.7044168 +1 2 1 4
H 1.09500320 +1 107.2405598 +1 179.9651052 +1 5 2 1
H 1.09504924 +1 107.2291937 +1 120.0021570 +1 5 2 6
H 1.09507367 +1 107.2205364 +1 119.9963478 +1 5 2 7