PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
po(ocn)3r
2008 PO(OCN)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.
PM7
PO(OCN)3
<P=O> <P-N> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.47442300 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.67978300 +1 111.0318774 +1 0.0000000 +0 1 2 0
N 1.64724956 +1 111.8443915 +1 119.1111176 +1 1 2 3
N 1.64678349 +1 111.9924801 +1 121.8423627 +1 1 2 4
C 1.23160941 +1 138.5015362 +1 179.6774331 +1 3 1 2
C 1.23124971 +1 141.2414070 +1 176.9762419 +1 4 1 2
C 1.23191379 +1 140.6307074 +1 -172.1357134 +1 5 1 2
O 1.17319236 +1 167.2392828 +1 179.8202714 +1 6 1 3
O 1.17234767 +1 168.6233328 +1 179.2820385 +1 7 1 4
O 1.17219667 +1 168.2227449 +1 -178.7978855 +1 8 1 5