PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.f
1529 Li(+)(H2O)5.F
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ΔHf: -402.4 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.
PM7
Li(+)(H2O)5.F
H=-402.4 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.99338670 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.89256336 +1 53.2566895 +1 0.0000000 +0 1 2 0
O 4.01058843 +1 68.2842846 +1 77.5494797 +1 1 2 3
F 1.49281200 +1 94.2233221 +1 1.8284026 +1 1 2 4
O 4.26268203 +1 37.7778773 +1 -29.1571772 +1 1 2 5
O 2.18088952 +1 39.1083477 +1 -105.9337376 +1 1 2 6
H 0.95468654 +1 143.5235818 +1 42.6688075 +1 2 1 3
H 0.97326942 +1 78.3457649 +1 -99.8726090 +1 2 1 8
H 0.97321381 +1 81.5472979 +1 51.9256759 +1 3 1 2
H 0.95570837 +1 84.3967982 +1 106.2054839 +1 3 1 10
H 0.97128688 +1 64.6233117 +1 -143.9252213 +1 4 1 2
H 0.96991784 +1 58.9254443 +1 -124.6939244 +1 4 1 12
H 0.95316626 +1 168.9747831 +1 139.8335018 +1 6 1 2
H 1.00406782 +1 63.8870160 +1 -5.8982434 +1 6 1 14
H 0.97856112 +1 112.8090848 +1 -13.1198863 +1 7 1 2
H 0.97825417 +1 111.2288567 +1 113.1384581 +1 7 1 16