Accuracy
fe(co)2(no)2r
3363 Fe(CO)2(NO)2 (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
Fe(CO)2(NO)2
<Fe-C> <><C-Fe-C> <Fe-N><><> <><N-Fe-N> GR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Fe 1.81889800 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.79567480 +1 98.7244780 +1 0.0000000 +0 2 1 0
N 1.67610800 +1 93.1760355 +1 -120.6641550 +1 2 1 3
N 1.63637316 +1 108.9674930 +1 -144.8434801 +1 2 1 4
O 1.14808066 +1 138.9732503 +1 -179.6121235 +1 3 1 2
O 1.14574630 +1 140.2626267 +1 175.0444229 +1 1 3 2
O 1.18975898 +1 133.9273653 +1 171.2428714 +1 5 1 2
O 1.18735782 +1 128.1198524 +1 -174.4673249 +1 4 1 2