PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)3
1306 Li(+)(H2O)3
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ΔHf: -68.2 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.
CHARGE=1 PM7
Li(+)(H2O)3
H=-68.2 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.20498810 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.20516536 +1 118.7845799 +1 0.0000000 +0 1 2 0
O 2.20496191 +1 120.5545329 +1 178.8942967 +1 1 2 3
H 0.96622322 +1 127.6495772 +1 -146.6565553 +1 2 1 3
H 0.96624791 +1 127.8575654 +1 -178.2740790 +1 2 1 5
H 0.96626163 +1 127.8617657 +1 -144.2030326 +1 3 1 2
H 0.96623842 +1 127.6564762 +1 -178.3417144 +1 3 1 7
H 0.96626897 +1 127.6645292 +1 -135.7200521 +1 4 1 2
H 0.96630467 +1 127.8810352 +1 -179.0682806 +1 4 1 9