PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(plusplus)(h2o)5.fr
2774 Ca(++)(H2O)5.F (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.F
<Ca-O> <><> <><><> <Ca-F> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.45423100 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.32253081 +1 105.1004738 +1 0.0000000 +0 1 2 0
O 2.30657004 +1 118.2036497 +1 126.8313437 +1 1 2 3
F 2.09984100 +1 74.1598110 +1 -61.4772299 +1 1 2 4
O 2.25277182 +1 89.4181421 +1 130.3071285 +1 1 2 5
O 2.23053940 +1 112.0542456 +1 88.7221390 +1 1 2 6
H 0.96327176 +1 131.6991046 +1 55.6117790 +1 2 1 3
H 0.97961103 +1 111.7462017 +1 -134.7916564 +1 2 1 8
H 0.98689344 +1 113.1818487 +1 17.6849892 +1 3 1 2
H 0.98067724 +1 117.4659218 +1 116.1838514 +1 3 1 10
H 0.97262842 +1 125.7927721 +1 -162.6266911 +1 4 1 2
H 0.99092833 +1 112.3209373 +1 124.4938574 +1 4 1 12
H 0.97996993 +1 119.7373769 +1 -122.7036874 +1 6 1 2
H 0.97487367 +1 125.4706403 +1 137.6944283 +1 6 1 14
H 0.96864559 +1 131.6660182 +1 -96.8196646 +1 7 1 2
H 0.97658344 +1 122.5123697 +1 -169.8501090 +1 7 1 16