PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
naoh.2h2o
1689 NaOH.(H2O)2
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ΔHf: -171.1 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
NaOH.(H2O)2
H=-171.1 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.70669115 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.65762272 +1 143.8091196 +1 0.0000000 +0 1 2 0
O 2.08945081 +1 60.8648549 +1 -178.7614844 +1 1 2 3
H 1.02562397 +1 72.2560274 +1 178.8409507 +1 2 1 3
H 0.93295496 +1 177.6449097 +1 148.2220482 +1 2 1 5
H 0.95936360 +1 125.2116597 +1 -175.4404379 +1 3 1 2
H 0.95885133 +1 129.2468605 +1 179.6076234 +1 3 1 7
H 0.88871774 +1 145.4253505 +1 154.8979555 +1 4 1 2