Accuracy
Cs(plus)(H2O)3.F
6295 Cs(+)(H2O)3.F
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Geometry predicted using PM7
ΔHf: -271.3 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.
Dipole: 4.9 Debye, 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.
PM7
Cs(+)(H2O)3.F
H=-271.3 HR=PW91D D=4.9 DR=PW91D DWT=0.5
Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 3.32189472 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 3.53575659 +1 97.3979548 +1 0.0000000 +0 1 2 0
F 2.80013836 +1 42.5769694 +1 -48.5375677 +1 2 1 3
O 3.21664072 +1 114.7534852 +1 -74.1874342 +1 4 2 1
H 0.96455093 +1 85.2187188 +1 53.2181146 +1 2 1 4
H 0.96576683 +1 83.0131806 +1 -103.3213579 +1 2 1 6
H 0.95241068 +1 147.4548840 +1 118.3522525 +1 3 1 2
H 0.96848718 +1 66.6484907 +1 -57.7003292 +1 3 1 5
H 0.96776464 +1 25.4677167 +1 -107.4277857 +1 5 4 2
H 0.95266253 +1 130.1992836 +1 -1.5027009 +1 5 4 10