Accuracy
k(plus)(h2o)5.br
4189 K(+)(H2O)5.Br
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Geometry predicted using PM7
ΔHf: -351.9 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.Br
H=-351.9 HR=PW91D
K 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 4.95250715 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 4.47280218 +1 83.6653618 +1 0.0000000 +0 1 2 0
O 4.51028279 +1 60.6492854 +1 88.9015413 +1 1 2 3
Br 3.34751086 +1 42.3556772 +1 -53.1535947 +1 4 1 2
O 2.88470781 +1 80.8064786 +1 29.6234790 +1 1 2 4
O 2.86522422 +1 113.2938492 +1 -137.0650341 +1 1 2 6
H 0.95719654 +1 44.5673167 +1 -101.9951731 +1 2 1 3
H 0.95973804 +1 83.8028010 +1 116.8922715 +1 2 1 8
H 0.96783823 +1 82.9410410 +1 -24.0618669 +1 3 1 2
H 0.96855657 +1 76.5368004 +1 105.5548782 +1 3 1 10
H 0.96226450 +1 102.1450050 +1 57.8466929 +1 4 1 5
H 0.96947860 +1 71.2600619 +1 -42.9186648 +1 4 1 5
H 0.95126017 +1 133.3358245 +1 -178.7010194 +1 6 1 2
H 0.98682541 +1 109.6065876 +1 133.7031831 +1 6 1 14
H 0.94682584 +1 142.8146729 +1 -142.7360345 +1 7 1 2
H 0.98741029 +1 111.1271694 +1 176.0052910 +1 7 1 16