PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
koh.h2orr
2668 KOH.H2O (for K -- OH2) (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.H2O (for K -- OH2)
<> <K-O(H2)> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.23338272 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.81480100 +1 156.2281352 +1 0.0000000 +0 1 2 0
H 0.87929572 +1 164.9140961 +1 178.6079883 +1 2 3 1
H 0.95547596 +1 128.0450340 +1 -135.5328125 +1 3 1 2
H 0.95638787 +1 124.3768420 +1 163.1003244 +1 3 1 5