TABLE 3.
The energy differences (in units of kJ/mol) between the structures obtained from the CGA and n-Lei as well as n-Wales calculated at MP2/6–311++G(2d,2p)//B3LYP-D3/6–311+G(d, p) level of theory with thermal correction at different temperature.
| n | 0K | 298K | ||||
|---|---|---|---|---|---|---|
| GA | Lei | Wales | GA | Lei | Wales | |
| 10 | 0 | 3.87 | 3.87 | 0 | 3.41 | 5.40 |
| 11 | 0 | 1.70 | 8.77 | 0 | 2.24 | 12.91 |
| 12 | 0 | 0 | 6.69 | 0 | 0 | 9.25 |
| 13 | 0 | −2.10 | 7.31 | 0 | −5.67 | 7.31 |
| 14 | 0 | −1.87 | −0.12 | 0 | −5.01 | −0.22 |
| 15 | 0 | 0.17 | −0.11 | 0 | −5.90 | −2.96 |
| 16 | 0 | 0.33 | −3.57 | 0 | 8.93 | 7.28 |
| 17 | 0 | 2.83 | −7.22 | 0 | 17.25 | 5.41 |
| 18 | 0 | 9.75 | −2.22 | 0 | 27.04 | 14.26 |