PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cs(plus)(h2o)4
6283 Cs(+)(H2O)4
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ΔHf: -136.9 kcal/mol, 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
Cs(+)(H2O)4
H=-136.9 HR=PW91D
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.28275138 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.28532576 +1 109.9415789 +1 0.0000000 +0 1 2 0
O 3.28197012 +1 106.9293096 +1 122.0345570 +1 1 2 3
O 3.28541240 +1 111.1280116 +1 117.3541579 +1 1 2 4
H 0.95929295 +1 127.3385956 +1 -159.4164804 +1 2 1 3
H 0.95945055 +1 127.3035146 +1 -177.3557962 +1 2 1 6
H 0.95938406 +1 127.8351725 +1 -132.4898411 +1 3 1 2
H 0.95942569 +1 126.8220134 +1 -176.9483611 +1 3 1 8
H 0.95931136 +1 126.9754884 +1 150.4031919 +1 4 1 2
H 0.95932414 +1 127.6669435 +1 177.5420893 +1 4 1 10
H 0.95939529 +1 126.7150739 +1 -66.4151385 +1 5 1 2
H 0.95935668 +1 127.9651738 +1 177.9322075 +1 5 1 12