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. Author manuscript; available in PMC: 2014 Jun 11.
Published in final edited form as: J Chem Theory Comput. 2013 May 8;9(6):2733–2748. doi: 10.1021/ct400146w

Table 2c.

Absolute HFEs, relative HFEs (relative to the Cd2+ ion), IODs and CNs of M(II) ions with the parameters taken from Babu and Lim.23

LJ parameters Results from Method 2 Results from Babu and Lim23
Ions Rmin/2(Å) ε(kcal/mol) HFE (kcal/mol) Relative HFE (kcal/mol) IOD (Å) CN Relative HFE (kcal/mol) IOD (Å) CN
Be2+ 0.5637 0.0032 −521.4 −145.7 1.45 3.3 −156.3 1.57 4
Cu2+ 1.033 0.0427 −436.5 −60.8 1.96 6.0 −59.9 1.94 6
Ni2+ 1.0941 0.0366 −430.3 −54.6 1.98 6.0 −53.2 1.97 6
Pt2+ 1.1376 0.0332 −425.6 −49.9 1.99 6.0 −48.3 1.97 6
Zn2+ 1.1489 0.0325 −423.7 −48.0 2.00 6.0 −47.5 2.00 6
Co2+ 1.2267 0.0286 −414.6 −38.9 2.03 6.0 −38.0 2.02 6
Pd2+ 1.236 0.0282 −413.3 −37.6 2.03 6.0 −37.3 2.02 6
Ag2+ 1.3107 0.0266 −403.1 −27.4 2.07 6.0 −26.6 2.06 6
Cr2+ 1.3344 0.0264 −399.2 −23.5 2.08 6.0 −22.4 2.07 6
Fe2+ 1.3488 0.0264 −397.0 −21.3 2.09 6.0 −20.5 2.08 6
Mg2+ 1.3636 0.0266 −394.4 −18.7 2.10 6.0 −17.5 2.08 6
V2+ 1.3706 0.0266 −393.5 −17.8 2.10 6.0 −16.2 2.11 6
Mn2+ 1.4544 0.03 −377.2 −1.5 2.17 6.1 −1.5 2.16 6
Cd2+ 1.46 0.0304 −375.7 0.0 2.18 6.1 0.0 2.17 6
Yb2+ 1.9298 0.0309 −317.2 58.5 2.57 8.3 57.7 2.47 8
Ca2+ 1.9364 0.0318 −316.7 59.0 2.58 8.3 58.1 2.58 8
Sn2+ 1.954 0.0346 −313.2 62.5 2.61 8.5 62.6 2.58 8
Pb2+ 2.0195 0.0557 −298.2 77.5 2.71 8.9 78.2 2.68 8.5
Eu2+ 2.0846 0.0647 −288.7 87.0 2.78 9.0 88.8 2.74 9
Sr2+ 2.0923 0.0664 −287.8 87.9 2.79 9.0 89.3 2.75 9
Sm2+ 2.0997 0.068 −286.5 89.2 2.79 9.0 90.1 2.75 9
Ba2+ 2.2451 0.1993 −257.8 117.9 3.04 9.8 120.4 3.01 9.5