PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.i
5856 Li(+)(H2O)5.I
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ΔHf: -342.5 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
Li(+)(H2O)5.I
H=-342.5 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.85000034 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.92735534 +1 62.8478492 +1 0.0000000 +0 1 2 0
O 2.35911984 +1 170.7852552 +1 76.0056170 +1 1 2 3
I 2.67262668 +1 74.8412155 +1 -0.4792543 +1 1 2 4
O 3.99939895 +1 39.9381749 +1 72.9539683 +1 1 2 5
O 2.14479343 +1 42.1203130 +1 166.5164250 +1 1 2 6
H 0.97329829 +1 73.7417529 +1 -153.4575704 +1 2 1 3
H 0.95655565 +1 104.1384121 +1 101.2323417 +1 2 1 8
H 0.96126715 +1 112.3803953 +1 41.1575609 +1 3 1 2
H 0.96454031 +1 69.5454578 +1 97.5829109 +1 3 1 10
H 0.95728914 +1 138.4605257 +1 -152.3002270 +1 4 1 2
H 0.96540987 +1 113.7035632 +1 159.1477074 +1 4 1 12
H 0.95756520 +1 179.9930974 +1 103.9371821 +1 6 1 2
H 0.96504292 +1 74.1384861 +1 135.4831143 +1 6 1 14
H 0.98084939 +1 111.8109172 +1 -7.1738719 +1 7 1 2
H 0.97263291 +1 116.8051299 +1 119.2611193 +1 7 1 16