. 2021 Mar 30;125(13):2770–2781. doi: 10.1021/acs.jpca.1c02326

Table 3. Binding Energy (E_b), Distances between the Center of the Aromatic Ring and the Transition Metal (d_cm), and the Carbon–Carbon Distance (d_C–C) of Benzene Coordinated with Fe²⁺ (Benz-Fe²⁺), in Quintet State, and Ni²⁺ (Benz-Ni²⁺), in Triplet State.

system (level of theory)	E_b (eV)	d_cm (Å)	d_C–C (Å)
Benz-Fe²⁺ (PBE-D4/CP-DZP)^a	6.80	1.77	1.44
Benz-Fe²⁺ (DRSLL/CP-DZP)^a	7.01	2.74	1.43
Benz-Fe²⁺ (CCSD(T)/6-311++G(2d,2p))⁷⁸	5.61
Benz-Fe²⁺(MP2/6-311++G(2d,2p))⁷⁸	5.55	1.85	1.41
Benz-Fe²⁺ (B3LYP-D2/6-311++G(2d,2p))⁷⁸	6.71
Benz-Fe²⁺ (B3LYP-D2/6-31G**)⁷⁹	6.78	1.80
Benz-Fe²⁺(ωB97X-D/6-311++G(2d,2p))⁷⁸	6.38
Benz-Ni²⁺ (PBE-D4/CP-DZP)^a	9.19	1.61	1.44
Benz-Ni²⁺ (DRSLL/CP-DZP)^a	7.52	2.63	1.44
Benz-Ni²⁺ (CCSD(T)/6-311++G(2d,2p))⁷⁸	8.14
Benz-Ni²⁺(MP2/6-311++G(2d,2p))⁷⁸	8.39	1.69	1.42
Benz-Ni²⁺ (B3LYP-D2/6-311++G(2d,2p))⁷⁸	9.68
Benz-Ni²⁺ (ωB97X-D/6-311++G(2d,2p))⁷⁸	9.53

This work.

Table 3. Binding Energy (Eb), Distances between the Center of the Aromatic Ring and the Transition Metal (dcm), and the Carbon–Carbon Distance (dC–C) of Benzene Coordinated with Fe2+ (Benz-Fe2+), in Quintet State, and Ni2+ (Benz-Ni2+), in Triplet State.