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. 2021 Jan 20;11(7):4118–4128. doi: 10.1039/d0ra08099c

Hyperpolarizability (βo in au) of SA@6CT and AA@6CT complexes at M052X and M062X methods.

Complexes M052X M062X
6-31G (d,p) 6-31+G (d,p) 6-311+G (d,p) 6-31G (d,p) 6-31+G (d,p) 6-311+G (d,p)
6CT 7.0 × 101 2.1 × 102 2.4 × 102 6.6 × 100 2.3 × 102 2.2 × 102
Li@6CT 1.6 × 104 1.8 × 102 1.8 × 104 1.6 × 104 1.8 × 104 1.8 × 104
Li3O@6CT 1.6 × 104 1.8 × 104 1.9 × 104 1.6 × 104 1.9 × 104 1.9 × 104
Na@6CT 2.0 × 104 2.3 × 104 3.5 × 103 1.9 × 104 2.2 × 104 2.1 × 104
Na3O@6CT 2.6 × 104 2.9 × 104 3.1 × 104 1.1 × 105 2.6 × 104 2.5 × 104
K@6CT 3.0 × 102 3.8 × 102 4.6 × 102 4.1 × 102 1.9 × 102 2.6 × 102
K3O@6CT 6.1 × 104 5.9 × 103 2.5 × 103 4.0 × 104 3.3 × 103 9.7 × 103