PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lioh.h2or
1034 LiOH.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
LiOH.H2O
<Li-O(H)> <Li-O(H2)> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.65076500 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.99632300 +1 175.9121339 +1 0.0000000 +0 1 2 0
H 0.87885259 +1 178.7028958 +1 80.9282915 +1 2 1 3
H 0.96267031 +1 128.6075120 +1 -164.5055563 +1 3 1 2
H 0.96329099 +1 126.3102275 +1 177.6719786 +1 3 1 5