Table 3.
Zero-point vibrational energies (ZPVE) (in cm−1) and ZPVE corrections to the binding energy (ΔZPVE) (in kcal mol−1) for all dimers, computed with B3LYP-D3 and B3LYP-DCP methods.
| B3LYP-D3 | B3LYP-DCP | |||
|---|---|---|---|---|
|
| ||||
| harm | anharm | harm | anharm | |
| ZPVE | ||||
|
| ||||
| Uracil | 19077 | 18842 | 19410 | 19204 |
| Adenine | 24517 | 24199 | 24888 | 24612 |
| Napthalene | 32266 | 31888 | 33004 | 32633 |
| Uracil-Uracil hydrogen-bonded | 38581 | 37923 | 39166 | 38727 |
| Uracil-Uracil stacked | 38402 | 38002 | 39042 | 38567 |
| Adenine-Adenine hydrogen-bonded | 49649 | 48910 | 50378 | 49689 |
| Adenine-Adenine stacked | 49260 | 48638 | 50097 | 49455 |
| Adenine-Naphthalene stacked | 56998 | 56253 | 58140 | 57507 |
|
| ||||
| ΔZPVE | ||||
|
| ||||
| Uracil-Uracil hydrogen-bonded | 1.2 | 0.7 | 1.0 | 0.9 |
| Uracil-Uracil stacked | 0.7 | 0.9 | 0.6 | 0.5 |
| Adenine-Adenine hydrogen-bonded | 1.8 | 1.5 | 1.8 | 1.3 |
| Adenine-Adenine stacked | 0.6 | 0.7 | 0.9 | 0.7 |
| Adenine-Naphthalene stacked | 0.6 | 0.5 | 0.7 | 0.7 |