Accuracy
li(plus)(h2o)5.cl
2400 Li(+)(H2O)5.Cl
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Geometry predicted using PM7
ΔHf: -366.8 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.Cl
H=-366.8 HR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.51816432 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.79790882 +1 62.4407580 +1 0.0000000 +0 1 2 0
O 3.85576908 +1 106.3074208 +1 89.8713007 +1 1 2 3
Cl 2.25443282 +1 61.8148510 +1 -26.1245786 +1 1 2 4
O 2.19286193 +1 144.1410565 +1 50.1295448 +1 1 2 5
O 2.15757991 +1 49.7848958 +1 -164.8393858 +1 1 2 6
H 0.94985809 +1 179.9847813 +1 164.6339820 +1 2 1 3
H 0.96833746 +1 72.8148829 +1 110.8714214 +1 2 1 8
H 0.97140929 +1 81.2600935 +1 39.7782922 +1 3 1 2
H 0.96679527 +1 73.4230289 +1 105.6282336 +1 3 1 10
H 0.97402739 +1 72.4187167 +1 22.6472489 +1 4 1 2
H 0.97307212 +1 82.0040365 +1 -35.7286072 +1 4 1 7
H 0.94920134 +1 144.4507280 +1 123.4541588 +1 6 1 2
H 0.99574072 +1 108.1355244 +1 -159.6812463 +1 6 1 14
H 0.97203755 +1 104.7924736 +1 -7.6866367 +1 7 1 2
H 0.98230334 +1 110.4703795 +1 109.3829051 +1 7 1 16