PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(plusplus)(h2o)5.ir
5894 Ca(++)(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.
CHARGE=1 PM7
Ca(++)(H2O)5.I
<Ca-O> <><> <><><> <Ca-I> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.42119800 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.28588808 +1 96.3235067 +1 0.0000000 +0 1 2 0
O 2.31193092 +1 160.7598293 +1 138.3465958 +1 1 2 3
I 2.99995700 +1 84.0112554 +1 -54.7052939 +1 1 2 4
O 2.28616886 +1 89.8595097 +1 88.7974877 +1 1 2 5
O 2.29000178 +1 92.3749079 +1 89.6210945 +1 1 2 6
H 0.96566940 +1 133.5786580 +1 96.7111201 +1 2 1 3
H 0.97608153 +1 121.8830634 +1 -174.8194977 +1 2 1 8
H 0.96938441 +1 133.7095647 +1 -96.2111199 +1 3 1 2
H 0.98286642 +1 122.4576116 +1 178.0105830 +1 3 1 10
H 0.97084805 +1 130.9290420 +1 145.9862525 +1 4 1 2
H 0.98172454 +1 121.9603935 +1 156.0208966 +1 4 1 12
H 0.97686545 +1 122.3682018 +1 -167.2853022 +1 6 1 2
H 0.97810234 +1 124.1467814 +1 139.3225217 +1 6 1 14
H 0.97524763 +1 124.4307535 +1 -91.2519211 +1 7 1 2
H 0.97095324 +1 131.2842180 +1 173.1265751 +1 7 1 16