PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)3r
1692 Na(+)(H2O)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.
CHARGE=1 PM7
Na(+)(H2O)3
<Na-O> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.30618700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.47260736 +1 120.3693945 +1 0.0000000 +0 1 2 0
O 2.47150378 +1 122.3172865 +1 -179.6103483 +1 1 2 3
H 0.96365387 +1 127.2465400 +1 -152.0730627 +1 2 1 3
H 0.96370980 +1 127.2070522 +1 -179.8640629 +1 2 1 5
H 0.96370827 +1 126.9333652 +1 -141.8001622 +1 3 1 2
H 0.96369353 +1 127.4193173 +1 -178.1751415 +1 3 1 7
H 0.96368191 +1 126.9180943 +1 -139.4453529 +1 4 1 2
H 0.96376524 +1 127.4541053 +1 -178.9659781 +1 4 1 9