PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cd(ii)br.5(h2o)r
5393 Cd(II)Br.5(H2O) (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
Cd(II)Br.5(H2O)
<Cd-Br> <Cd-O> GR=PW91D
Cd 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.55220100 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.45727000 +1 149.9883355 +1 0.0000000 +0 1 2 0
O 2.29050962 +1 117.8500565 +1 94.6203421 +1 1 2 3
O 2.33820633 +1 97.7901528 +1 73.5388867 +1 1 2 4
O 2.38130126 +1 84.3619141 +1 173.6957114 +1 1 2 5
O 2.28353040 +1 102.8590393 +1 119.7673281 +1 1 6 2
H 0.99539005 +1 104.5451495 +1 171.3375700 +1 7 1 6
H 0.98593826 +1 110.0318174 +1 108.9170216 +1 7 1 8
H 0.98232628 +1 111.6904479 +1 -41.7604755 +1 4 1 2
H 0.99290775 +1 106.1747079 +1 -111.8283199 +1 4 1 10
H 0.97796259 +1 112.4198990 +1 -67.3961069 +1 6 1 2
H 0.98065148 +1 110.3611719 +1 114.4610655 +1 6 1 12
H 0.98333659 +1 105.8754166 +1 -16.3615519 +1 3 1 2
H 0.97926523 +1 105.9626659 +1 -109.6624728 +1 3 1 14
H 0.98245879 +1 110.4235955 +1 -5.7606819 +1 5 1 2
H 0.98511930 +1 107.4103742 +1 -112.3034872 +1 5 1 16