PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)3
1691 Na(+)(H2O)3
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ΔHf: -68.9 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.
CHARGE=1 PM7
Na(+)(H2O)3
H=-68.9 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.46681944 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.47009185 +1 119.4959831 +1 0.0000000 +0 1 2 0
O 2.46909345 +1 120.9136649 +1 -179.4855658 +1 1 2 3
H 0.96393933 +1 127.1839629 +1 -146.6461165 +1 2 1 3
H 0.96400675 +1 127.2348580 +1 -179.9537846 +1 2 1 5
H 0.96396822 +1 127.2312874 +1 -140.4328504 +1 3 1 2
H 0.96391220 +1 127.2001168 +1 -179.5376140 +1 3 1 7
H 0.96393653 +1 127.1289538 +1 -138.9012184 +1 4 1 2
H 0.96397969 +1 127.3096393 +1 179.5895950 +1 4 1 9