. Author manuscript; available in PMC: 2021 Jun 3.

Published in final edited form as: J Chem Theory Comput. 2020 Jun 29;16(7):4429–4442. doi: 10.1021/acs.jctc.0c00194

Table 1.

Target HFE, IOD, and CN Values for 24 Divalent Metal Ions^a

Ions	Electronic structures	HFE (kcal/mol)	IOD (Å)	CN
Be²⁺	[He]	−572.4	1.67	4
Cu²⁺	[Ar]3d⁹	−480.4	2.11	6
Ni²⁺	[Ar]3d⁸	−473.2	2.06 ± 0.01	6
Pt²⁺	[Xe]4f¹⁴5d⁸	−468.5	N/A	N/A
Zn²⁺	[Ar]3d¹⁰	−467.3	2.09 ± 0.06	6
Co²⁺	[Ar]3d⁷	−457.7	2.10 ± 0.02	6
Pd²⁺	[Kr]4d⁸	−456.5	N/A	N/A
Ag²⁺	[Kr]4d⁹	−445.7	N/A	N/A
Cr²⁺	[Ar]3d⁴	−442.2	2.08	6
Fe²⁺	[Ar]3d⁶	−439.8	2.11 ± 0.01	6
Mg²⁺	[Ne]	−437.4	2.09 ± 0.04	6
V²⁺	[Ar]3d³	−436.2	2.21	6
Mn²⁺	[Ar]3d⁵	−420.7	2.19 ± 0.01	6
Hg²⁺	[Xe]4f¹⁴5d¹⁰	−420.7	2.41	6
Cd²⁺	[Kr]4d¹⁰	−419.5	2.30 ± 0.02	6
Yb²⁺	[Xe]4f¹⁴	−360.9	N/A	N/A
Ca²⁺	[Ar]	−359.7	2.46	8
Sn²⁺	[Kr]4d¹⁰5s²	−356.1	2.62	6
Pb²⁺	[Xe]4f¹⁴5d¹⁰6s²	−340.6	N/A	N/A
Eu²⁺	[Xe]4f⁷	−331.0	N/A	N/A
Sr²⁺	[Kr]	−329.8	2.64 ± 0.04	8−15
Sm²⁺	[Xe]4f⁶	−328.6	N/A	N/A
Ba²⁺	[Xe]	−298.8	2.83	9
Ra²⁺	[Rn]	−298.8	N/A	N/A

These HFE, IOD, and CN values are from ref 17, which publication cites the original work.