Accuracy
ca(plusplus)(h2o)5.clr
2787 Ca(++)(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.
CHARGE=1 PM7
Ca(++)(H2O)5.Cl
<Ca-O> <><> <><><> <Ca-Cl> GR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.42894900 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.29969199 +1 101.1807529 +1 0.0000000 +0 1 2 0
O 2.26909054 +1 127.5226277 +1 123.7433964 +1 1 2 3
Cl 2.56201100 +1 73.3691695 +1 -53.4889562 +1 1 2 4
O 2.23534955 +1 70.1765816 +1 112.1380644 +1 1 2 5
O 2.23593190 +1 115.4421498 +1 100.4258840 +1 1 2 6
H 0.96281201 +1 135.5817679 +1 70.5943329 +1 2 1 3
H 0.98560239 +1 112.8483013 +1 -145.5692023 +1 2 1 8
H 0.97839961 +1 121.8180200 +1 -15.1532523 +1 3 1 2
H 0.99093429 +1 115.0848194 +1 122.5567818 +1 3 1 10
H 0.96749803 +1 133.7049007 +1 167.0212591 +1 4 1 2
H 0.99293224 +1 115.6964772 +1 146.3113364 +1 4 1 12
H 0.97682329 +1 123.4068594 +1 -137.0704719 +1 6 1 2
H 0.98045498 +1 120.5521422 +1 136.0032538 +1 6 1 14
H 0.97084748 +1 131.8141212 +1 -79.2420460 +1 7 1 2
H 0.97694914 +1 123.2723773 +1 -176.6644131 +1 7 1 16