Accuracy
k(plus)(h2o)5.f
2699 K(+)(H2O)5.F
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Geometry predicted using PM7
ΔHf: -397.9 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.F
H=-397.9 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 2.53118303 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.19469020 +1 32.7570690 +1 0.0000000 +0 1 2 0
O 4.84263606 +1 91.7413713 +1 13.4871286 +1 1 2 3
F 5.85635748 +1 27.8673523 +1 52.8466782 +1 4 1 2
O 4.93492188 +1 27.2142624 +1 -8.4903025 +1 5 4 1
O 4.38448996 +1 66.1751956 +1 -22.0032165 +1 1 2 4
H 0.92218353 +1 130.6260925 +1 133.0279359 +1 2 1 3
H 1.74771417 +1 87.8415698 +1 116.8213168 +1 2 1 8
H 1.10684422 +1 33.8496629 +1 -2.2067131 +1 3 1 2
H 0.94276108 +1 107.4435767 +1 89.7091819 +1 3 1 10
H 0.95157029 +1 154.2768543 +1 -163.1630020 +1 4 1 5
H 0.97641897 +1 69.8157407 +1 83.1694823 +1 4 1 12
H 0.98678457 +1 90.9028138 +1 -71.2299287 +1 6 5 4
H 0.97264085 +1 101.6930113 +1 100.5119514 +1 6 5 14
H 0.94376714 +1 137.5389415 +1 -78.2537298 +1 7 1 2
H 1.04817804 +1 67.2222179 +1 87.5435999 +1 7 1 16