PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
na(plus)(h2o)4
1693 Na(+)(H2O)4
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ΔHf: -132.0 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)4
H=-132.0 HR=PW91D
Na 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.52230143 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.53361433 +1 108.2247832 +1 0.0000000 +0 1 2 0
O 2.53838084 +1 110.4542203 +1 117.2306859 +1 1 2 3
O 2.53728876 +1 109.9093935 +1 117.6082160 +1 1 2 4
H 0.96215562 +1 127.1610558 +1 152.4234486 +1 2 1 3
H 0.96218695 +1 127.1374875 +1 -177.3542621 +1 2 1 6
H 0.96200886 +1 127.9838204 +1 -76.7387336 +1 3 1 2
H 0.96231123 +1 126.4035999 +1 -178.7459493 +1 3 1 8
H 0.96198046 +1 127.2135767 +1 168.6258484 +1 4 1 2
H 0.96216055 +1 127.1529190 +1 -179.2913217 +1 4 1 10
H 0.96219142 +1 126.8703504 +1 -81.6640003 +1 5 1 2
H 0.96216546 +1 127.5614690 +1 -179.0950503 +1 5 1 12