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. 2023 Jun 20;19(13):4023–4032. doi: 10.1021/acs.jctc.3c00444

Table 5. Spin Multiplicities (Mult) of Metallic Centers Used in the M–CO Calculations.

neutral mult cation mult
Au 2 Au+ 1
Ni 3 Ni+ 4
Cu 2 Cu+ 1
Pd 1 Pd+ 2
Pt 1 Pt+ 2
Pt 3 Pt+ 4