PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
li(plus)(h2o)5.ir
5857 Li(+)(H2O)5.I (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
Li(+)(H2O)5.I
<Li-O> <><> <><><> <Li-I> GR=PW91D
Li 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.19902800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.78204655 +1 52.1772417 +1 0.0000000 +0 1 2 0
O 2.47580620 +1 179.9976746 +1 84.3653035 +1 1 2 3
I 3.43163300 +1 87.8646835 +1 12.2085714 +1 1 2 4
O 2.94100076 +1 50.2526282 +1 83.5848611 +1 1 2 5
O 2.43840890 +1 76.9560938 +1 124.5628402 +1 1 2 6
H 0.96328951 +1 106.4469261 +1 142.1609749 +1 2 1 3
H 0.96413716 +1 95.9135997 +1 107.3543907 +1 2 1 8
H 0.96571625 +1 103.3803008 +1 -0.7545011 +1 3 1 2
H 0.95873619 +1 105.4349336 +1 110.3491880 +1 3 1 10
H 0.95677666 +1 139.0414911 +1 -129.6949550 +1 4 1 2
H 0.96490577 +1 109.3443647 +1 146.0560978 +1 4 1 12
H 0.95821942 +1 129.1720713 +1 138.4607894 +1 6 1 2
H 0.96671347 +1 97.4364073 +1 116.0604055 +1 6 1 14
H 0.96413565 +1 97.6033530 +1 -8.2750116 +1 7 1 2
H 0.96819785 +1 107.5159636 +1 106.5183790 +1 7 1 16