PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
lioh.h2o
1033 LiOH.H2O
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ΔHf: -114.9 kcal/mol, 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
H=-114.9 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.57747462 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.50617087 +1 177.0451894 +1 0.0000000 +0 1 2 0
H 0.88187680 +1 178.9450562 +1 80.9258318 +1 2 1 3
H 0.95877495 +1 128.2600388 +1 -164.1595139 +1 3 1 2
H 0.95904744 +1 126.4913647 +1 178.9995947 +1 3 1 5