Accuracy
mn(co)6r
3263 Manganese hexacarbonyl, cation (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.
CHARGE=1 PM7
Manganese hexacarbonyl, cation
<Mn-C> GR=PW91D
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.90523900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.13890220 +1 179.9072306 +1 0.0000000 +0 2 1 0
C 1.89263579 +1 179.9840006 +1 9.0862119 +1 1 2 3
O 1.13888728 +1 179.9430549 +1 171.0165239 +1 4 1 2
C 1.89279855 +1 89.9709589 +1 -119.7273523 +1 1 2 3
O 1.13888829 +1 134.8433177 +1 179.7338325 +1 6 2 1
C 1.89284778 +1 89.9833101 +1 -179.8410580 +1 1 2 6
O 1.13889880 +1 134.9553607 +1 -179.8045174 +1 8 2 1
C 1.89280225 +1 89.9625998 +1 89.9436449 +1 1 2 8
O 1.13886231 +1 134.8051911 +1 -179.9671273 +1 10 2 1
C 1.89284580 +1 89.9878434 +1 179.9594051 +1 1 2 10
O 1.13891192 +1 134.9858200 +1 179.9321212 +1 12 2 1