Table 1.
Comparison of the predicted interaction energy values for minima of ten pi-stacked complexes from the Set66 [25].
| System (Designation in S66 Set) |
CCSD(T)/CBS |ΔE| Estimate/kJ/mol | ||||
|---|---|---|---|---|---|
| From Equation (1) | From Equation (2) | From Ref. [22] (a) | From Ref. [20] (b) | From Ref. [19] (c) | |
| benzene–benzene (S24) |
10.926 | 10.762 | 11.171 ± 0.293 | 11.238 | 10.548 |
| pyridine–pyridine (S25) |
15.462 | 15.340 | 15.481 ± 0.335 | 15.731 | 15.104 |
| uracil–uracil (S26) |
40.578 | 40.593 | 40.203 ± 0.418 | 40.652 | 40.246 |
| benzene–pyridine (S27) |
13.561 | 13.428 | 13.724 ± 0.293 | 13.824 | 13.205 |
| benzene–uracil (S28) |
23.239 | 23.101 | 22.928 ± 0.460 | 23.200 | 22.866 |
| pyridine–uracil (S29) |
27.905 | 27.774 | 27.656 ± 0.377 | 27.870 | 27.514 |
| benzene–ethene (S30) |
5.570 | 5.482 | — | 5.619 | 5.310 |
| uracil–ethene (S31) |
13.860 | 13.800 | — | 13.823 | 13.627 |
| uracil–ethyne (S32) |
15.362 | 15.333 | — | 15.376 | 15.008 |
| pyridine–ethene (S33) |
7.455 | 7.378 | — | 7.464 | 7.201 |
(a) Obtained using the LNO scheme; (b) the “14k-GOLD” level result; (c) the “sterling silver” level result.