PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
naoh.2h2or
1690 NaOH.(H2O)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.
PM7
NaOH.(H2O)2
<Na-O(H2)> <><> <Na-O(H)> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.25263500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.73710012 +1 141.6343595 +1 0.0000000 +0 1 2 0
O 2.17939900 +1 63.3718888 +1 -178.5471500 +1 1 2 3
H 1.19525612 +1 78.8823779 +1 178.2052180 +1 2 1 3
H 0.92854548 +1 132.0293760 +1 101.7975174 +1 2 1 5
H 0.95784532 +1 129.2623695 +1 -176.5885623 +1 3 1 2
H 0.95843926 +1 124.9646117 +1 -179.6420803 +1 3 1 7
H 0.92035466 +1 130.8442641 +1 105.6039959 +1 4 1 2