PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cr(no)4r
3168 Cr(NO)4 (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
Cr(NO)4
<Cr-N> <><> <><><> <><><> <N-O> GR=PW91D
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cr 1.74652000 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.69944624 +1 97.4410572 +1 0.0000000 +0 2 1 0
N 1.69759567 +1 138.8081400 +1 -109.8184152 +1 2 1 3
N 1.69699674 +1 97.7061644 +1 -110.5702556 +1 2 1 4
O 1.18427800 +1 140.0485976 +1 -170.6136168 +1 3 1 2
O 1.18730634 +1 141.3697857 +1 -170.7773358 +1 1 3 2
O 1.19211870 +1 140.1669118 +1 170.7170335 +1 5 1 2
O 1.19167484 +1 153.7210874 +1 179.9095667 +1 4 1 2