. 2021 Feb 5;60(4):2783–2796. doi: 10.1021/acs.inorgchem.0c03680

Table 5. Calculated (B3LYP-D3//SDD(f)/6-31G**) Separation between the Hydrogen Atoms Bonded to the Metal.

complex	H₁—H₂ (Å)	H₂—H₃ (Å)	H₄—H₅ (Å)	H₅—H₆ (Å)	H₃—H₄ (Å)
6	1.6	1.8	1.6	1.8
[6]⁺	1.5	1.8	1.6	1.8
[6]²⁺	0.9	2.3	1.6	1.8
[6]³⁺	0.9	2.3	1.4	1.9
7	1.6	1.8	1.6	1.7
[7]⁺	1.5	1.8	1.6	1.7
[7]²⁺	0.9	2.3	1.6	1.7
[7]³⁺	0.9	2.2	1.5	1.8
8	1.6	1.8	1.6
[8]⁺	1.6	1.8	1.6
[8]²⁺	1.5	1.9	1.5
[8]³⁺	0.9	2.2	1.4
10	1.6	1.8	2.3
[10]⁺	1.5	1.8	2.3
[10]²⁺	0.9	2.3	2.3
[10]³⁺	0.9	2.2	2.4
11	2.3				2.3
[11]⁺	2.3				2.4
[11]²⁺	2.3				2.5
[11]³⁺	2.3				2.5