PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(co)(no)3r
3254 Mn(CO)(NO)3 (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.
PULAY PM7
Mn(CO)(NO)3
<Mn-N> <Mn-C> <C-Mn-N> GR=PW91D
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 1.70048000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.86691000 +1 105.9465820 +1 0.0000000 +0 2 1 0
N 1.75716014 +1 123.9476613 +1 -102.8310135 +1 2 1 3
N 1.78707511 +1 120.0019542 +1 -136.4311076 +1 2 1 4
O 1.14223149 +1 147.2237226 +1 -176.5903319 +1 3 1 2
O 1.22347915 +1 82.1034520 +1 -92.9511163 +1 1 3 2
O 1.22777009 +1 59.8466530 +1 -116.0107937 +1 5 1 2
O 1.17716039 +1 88.4718782 +1 -166.0243161 +1 4 1 2