PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
naoh.h2or
1684 NaOH.H2O (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
<Na-O(H)> <Na-O(H2)> GR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.96744100 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.35274400 +1 177.5837985 +1 0.0000000 +0 1 2 0
H 0.86926517 +1 179.8636035 +1 -177.0874942 +1 2 1 3
H 0.95907587 +1 127.7620167 +1 -141.7421609 +1 3 1 4
H 0.95925452 +1 126.6256937 +1 179.0069958 +1 3 1 5