Accuracy
k(plus)(h2o)5.i
5887 K(+)(H2O)5.I
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Geometry predicted using PM7
ΔHf: -336.9 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.
PM7
K(+)(H2O)5.I
H=-336.9 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.69255880 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.53867981 +1 33.8452983 +1 0.0000000 +0 1 2 0
O 4.62023036 +1 89.3507732 +1 126.7475384 +1 1 2 3
I 3.70819073 +1 46.6583923 +1 -41.3844140 +1 4 1 2
O 2.86473942 +1 112.9994193 +1 22.5152126 +1 1 2 4
O 2.82998171 +1 31.8307484 +1 146.7971188 +1 1 2 6
H 0.95841826 +1 167.5916436 +1 -178.8082049 +1 2 1 3
H 0.96878406 +1 68.4100249 +1 63.5547816 +1 2 1 8
H 0.96845800 +1 89.8089398 +1 6.3678807 +1 3 1 2
H 0.96132446 +1 77.9014461 +1 105.3561890 +1 3 1 10
H 0.96711143 +1 89.8413506 +1 -58.1519225 +1 4 1 5
H 0.96829505 +1 79.0310467 +1 -2.4635135 +1 4 1 7
H 0.98642593 +1 113.9725914 +1 -47.5247436 +1 6 1 2
H 0.94938075 +1 136.8407139 +1 152.6503927 +1 6 1 14
H 0.96432667 +1 118.7913684 +1 -35.0483042 +1 7 1 2
H 0.98694033 +1 111.3733794 +1 116.7711077 +1 7 1 16