Table 2 Mulliken spin densities (a.u.), expectation values <S2> and binding energies (BEs, kcal mol−1) for the Co(L)(Cor) triplet states.
From: Selectivity of Cobalt Corrole for CO vs. O2 and N2 in Indoor Pollution
Methods | < S2> | Co | Cor | L | NUEa | BE b |
|---|---|---|---|---|---|---|
Co(O 2 )(Cor) | ||||||
BP86 | 2.0730 | −0.0213 | 0.8653 | 1.1560 | 2.1 | −9.7 |
OLYP | 2.1133 | −0.1233 | 0.8862 | 1.2371 | 2.2 | 4.5 |
B3LYP | 2.4304 | −0.5583 | 1.0158 | 1.5425 | 2.8 | 3.1 |
B3LYP-D3 | 2.4304 | −0.5583 | 1.0158 | 1.5425 | 2.8 | −1.3 |
Co(N 2 )(Cor) | ||||||
BP86 | 2.0157 | 1.2844 | 0.6941 | 0.0215 | 2.0 | −36.9 |
OLYP | 2.0235 | 1.3469 | 0.6401 | 0.0130 | 2.0 | −28.1 |
B3LYP | 2.0214 | 1.2042 | 0.7834 | 0.0124 | 2.0 | −38.8 |
B3LYP-D3 | 2.0214 | 1.2042 | 0.7834 | 0.0124 | 2.0 | −43.3 |
Co(CO)(Cor) | ||||||
BP86 | 2.0117 | 1.0083 | 0.8650 | 0.1267 | 2.0 | −18.3 |
OLYP | 2.0191 | 1.0675 | 0.8214 | 0.1111 | 2.0 | −7.0 |
B3LYP | 2.0183 | 0.9770 | 0.9390 | 0.0840 | 2.0 | −8.7 |
B3LYP-D3 | 2.0183 | 0.9770 | 0.9390 | 0.0840 | 2.0 | −12.9 |
