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| βo (au) CAM-B3LYP/6-311+G(d,p) |
βo (au) CAM-B3LYP/6-311+G(2d,p) |
|||||
|---|---|---|---|---|---|---|
| TGQD: | βo = 0.14 au | βo = 0.19 au | ||||
| complex | Li | Na | K | Li | Na | K |
| M@rp | 7.8 × 103 | 7.6 × 103 | ||||
| M@r8d | 9.9 × 102 | 2.7 × 103 | 5.6 × 103 | 2.9 × 102 | 1.6 × 103 | 3.9 × 103 |
| M@r8a | 5.2 × 105 | 3.7 × 104 | 2.7 × 104 | 3.9 × 105 | 3.9 × 104 | 2.8 × 104 |
| M@rc | 2.2 × 102 | 2.5 × 102 | 4.3 × 102 | 2.1 × 102 | 2.5 × 102 | 4.4 × 102 |
