PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
koh.2h2o
2673 KOH.2H2O
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ΔHf: -156.2 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.2H2O
H=-156.2 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.87100324 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.08791436 +1 169.7564729 +1 0.0000000 +0 1 2 0
O 2.32133495 +1 40.7689528 +1 175.7835674 +1 1 2 3
H 1.01062191 +1 39.3224489 +1 5.1271394 +1 2 1 4
H 0.94220216 +1 120.5920192 +1 -73.4239010 +1 2 1 5
H 0.95707614 +1 124.5427448 +1 32.8862066 +1 3 1 4
H 0.95634120 +1 128.6218316 +1 -166.5165850 +1 3 1 7
H 0.90238766 +1 143.1881710 +1 -145.6189741 +1 4 1 2