Accuracy
k(plus)(h2o)5.i r
5886 K(+)(H2O)5.I (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.
PM7
K(+)(H2O)5.I
<> <><> <><><> <K-I> GR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.72115683 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.81402654 +1 29.7689627 +1 0.0000000 +0 1 2 0
O 2.98241673 +1 129.8251782 +1 167.6828185 +1 1 2 3
I 3.50683500 +1 61.3236186 +1 29.4826166 +1 4 1 2
O 5.55278063 +1 28.7781203 +1 39.0183916 +1 1 2 4
O 8.79969130 +1 120.0193876 +1 171.9784943 +1 1 2 6
H 0.98292693 +1 92.7687879 +1 149.7705534 +1 2 1 3
H 0.95200250 +1 114.1933530 +1 107.9457857 +1 2 1 8
H 0.95006482 +1 134.9078748 +1 -151.4132241 +1 3 1 2
H 0.98894400 +1 115.9601210 +1 151.5105369 +1 3 1 10
H 0.96511325 +1 110.8502722 +1 -60.4427552 +1 4 1 5
H 0.96654211 +1 110.3184320 +1 113.8729546 +1 4 1 12
H 0.96553527 +1 73.1675594 +1 126.4159285 +1 6 1 2
H 0.96733265 +1 74.9055555 +1 109.6056558 +1 6 1 14
H 0.95566557 +1 127.3194518 +1 -32.5478637 +1 7 1 2
H 0.95572338 +1 126.7572121 +1 -169.6859600 +1 7 1 16