PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)2r
1686 Na(+)(H2O)2 (Geo)
(Previous)
(Back)
(Next)
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)2
<Na-O> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.28904100 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.39712583 +1 178.6940775 +1 0.0000000 +0 1 2 0
H 0.96666229 +1 127.2439319 +1 -145.3273247 +1 2 1 3
H 0.96673090 +1 127.3162261 +1 -179.9962224 +1 2 1 4
H 0.96674364 +1 127.2562060 +1 -120.6919628 +1 3 1 5
H 0.96674260 +1 127.3067718 +1 -179.5753981 +1 3 1 6