PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
k(plus)(h2o)5.cl r
2714 K(+)(H2O)5.Cl (Geo)
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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
K(+)(H2O)5.Cl
<> <><> <><><> <K-Cl> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.53914547 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.63168985 +1 39.2591666 +1 0.0000000 +0 1 2 0
O 3.95695344 +1 84.6589874 +1 78.8518387 +1 1 2 3
Cl 3.13462700 +1 50.5200220 +1 -12.3538798 +1 4 1 2
O 2.88476628 +1 81.9549000 +1 39.6346065 +1 1 2 4
O 2.62507098 +1 36.2573182 +1 -166.2521470 +1 1 2 6
H 0.94831736 +1 98.4606120 +1 169.4010555 +1 2 1 3
H 0.99020921 +1 66.1428238 +1 103.6702956 +1 2 1 8
H 0.96763934 +1 87.6655000 +1 3.4329818 +1 3 1 2
H 0.96614401 +1 72.3726818 +1 107.2986603 +1 3 1 10
H 0.93951934 +1 179.9938509 +1 -123.9347563 +1 4 1 5
H 0.99116484 +1 71.0396692 +1 107.3749653 +1 4 1 12
H 0.97497189 +1 107.3517599 +1 -125.7859900 +1 6 1 2
H 0.96476847 +1 102.8413459 +1 111.3270589 +1 6 1 14
H 0.98915201 +1 112.2442137 +1 -8.8069605 +1 7 1 2
H 0.98905746 +1 116.8299479 +1 117.6578257 +1 7 1 16