PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
koh.h2o
2666 KOH.H2O
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ΔHf: -99.9 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
KOH.H2O
H=-99.9 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.89191679 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.64574111 +1 35.0346263 +1 0.0000000 +0 2 1 0
H 0.94303814 +1 139.5171689 +1 29.7568140 +1 2 1 3
H 0.89924246 +1 108.7545008 +1 -167.7812627 +1 3 2 1
H 1.64612113 +1 1.9691006 +1 -14.9271202 +1 3 2 5