PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)2
1685 Na(+)(H2O)2
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ΔHf: -1.4 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.
CHARGE=1 PM7
Na(+)(H2O)2
H=-1.4 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.39628341 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.39628516 +1 178.7407123 +1 0.0000000 +0 1 2 0
H 0.96705480 +1 127.3585069 +1 -145.5049337 +1 2 1 3
H 0.96711789 +1 127.0141665 +1 179.6055658 +1 2 1 4
H 0.96706912 +1 127.3904189 +1 -120.2450124 +1 3 1 5
H 0.96705260 +1 126.9944097 +1 179.8565462 +1 3 1 6