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 |