Table 1.
Computational results for dimers containing up to 32 atoms. The type of intermolecular binding is denoted as “E”, “M” and “D” for electrostatics-dominated, mixed and van der Waals dispersion-dominated complexes, respectively.
| Dimer (Configuration) |
Type |
Negative of the Predicted ΔE/kJ/mol | ||||
|---|---|---|---|---|---|---|
| CCSD(T)/CBS | DLPNO-CCSD(T)/CBS | B3LYP-D3/def2-QZVPPD | B2PLYP-D3(BJ)/def2-QZVPPD | ωB97X-3c/vDZP | ||
| HCl:water | E (0.346) | 23.532 | 23.200 | 24.405 | 23.613 | 23.661 |
| HCN:HF | E (0.278) | 31.170 | 31.308 | 32.789 | 32.455 | 31.898 |
| NCH:FH | E (0.337) | 12.256 | 12.309 | 13.203 | 12.338 | 12.611 |
| HCN:HCN | E (0.297) | 19.501 | 19.578 | 19.893 | 20.122 | 21.074 |
| NH3:NH3 | E (0.423) | 13.287 | 13.184 | 13.605 | 12.899 | 13.830 |
| 1-naphtol:water | E (0.360) | 29.864 | 29.883 | 30.572 | 29.494 | 31.249 |
| 1-naphtol:NH3 | E (0.325) | 40.520 | 40.642 | 42.330 | 40.810 | 43.430 |
| HCl:HCl | M (0.809) | 7.940 | 8.148 | 8.824 | 8.480 | 7.154 |
| ethyne:ethyne (T-shaped) |
M (0.762) | 6.262 | 6.257 | 6.920 | 6.350 | 6.651 |
| benzene:water | M (1.090) | 13.435 | 13.245 | 14.361 | 12.774 | 13.754 |
| anisole:CO2 | M (0.918) | 15.860 | 15.551 | 15.807 | 14.135 | 15.662 |
| anisole:NH3 | M (0.975) | 12.003 | 11.829 | 12.750 | 11.053 | 12.189 |
| pyridine: pyridine (CH…N) |
M (0.827) | 17.464 (17.431) 1 (17.544) 2 |
17.490 | 16.728 | 16.565 | 18.067 |
| 1-naphtol:ethyne | M (0.693) | 16.964 | 16.886 | 17.268 | 16.803 | 17.420 |
| uracil:uracil (stacked) | M (1.272) | 40.570 (40.246) 1 (40.652) 2 |
39.204 | 42.325 | 39.980 | 43.598 |
| aniline:CH4 | D (2.625) | 6.841 | 6.606 | 7.159 | 6.074 | 7.336 |
| anisole:CH4 | D (2.615) | 7.387 | 7.118 | 7.642 | 6.463 | 8.308 |
| 1-naphtol:CO | D (2.159) | 8.374 | 8.150 | 8.929 | 9.228 | 9.406 |
| 1-naphtol:CO2 | D (1.884) | 12.678 | 12.507 | 12.010 | 12.116 | 13.223 |
| pyridine: pyridine (T-shaped) |
D (1.702) | 14.521 (14.393) 1 (14.548) 2 |
14.603 | 14.900 | 14.214 | 15.763 |
| pyridine: pyridine (stacked) |
D (2.225) | 15.462 (15.104) 1 (15.732) 2 |
14.818 | 14.404 | 16.292 | 16.983 |
| 1-naphtol:CH4 | D (2.604) | 9.138 | 8.858 | 9.167 | 8.924 | 10.715 |
| anisole:anisole | D (1.759) | 27.160 | 26.663 | 26.492 | 25.563 | 26.490 |