PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
koh.2h2or
2674 KOH.2H2O (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
KOH.2H2O
<K-O(H2)> <><> <K-O(H)> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.80452000 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.15456388 +1 164.2077356 +1 180.0000000 +0 1 2 0
O 2.34609300 +1 55.2242598 +1 171.5148284 +1 1 2 3
H 1.04444131 +1 82.9201863 +1 -179.5051791 +1 2 1 3
H 0.94540023 +1 122.4451224 +1 100.9782010 +1 2 1 5
H 0.95662914 +1 123.0639093 +1 -155.1600538 +1 3 1 2
H 0.95545332 +1 130.6674692 +1 -171.4078301 +1 3 1 7
H 0.89357816 +1 151.5161200 +1 -169.3501740 +1 4 1 2