PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
koh.h2or
2667 KOH.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
KOH.H2O
<K-O(H)> <K-O(H2)> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.31578700 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.81480100 +1 163.5381752 +1 0.0000000 +0 1 2 0
H 0.87648492 +1 167.4096637 +1 177.4058202 +1 2 3 1
H 0.95767016 +1 128.7837473 +1 -128.0216357 +1 3 1 2
H 0.95862734 +1 125.4345740 +1 177.0257155 +1 3 1 5