Reaction barriers calculated by NEB, BO-MD, and rt-TDDFT. Here, NEB and BO-MD are only ground-state calculations, whereas rt-TDDFT involves the NA effect beyond the ground-state approximation. The last column is the percentage change of the barrier by the NA effect.
| Reaction barrier E . | ENEB (eV) . | EBO-MD (eV) . | Ert-TDDFT (eV) . | Ert-TDDFT − EBO-MD (meV) . |
|---|---|---|---|---|
| Implicit solvent (add 2e−) | 0.080 | 0.196 | 0.208 | 12 |
| Hybrid solvent (add 4e−) | 0.360 | 0.288 | 0.299 | 11 |
| Hybrid solvent (add 3e−) | 0.411 | 0.363 | 0.373 | 10 |
| Reaction barrier E . | ENEB (eV) . | EBO-MD (eV) . | Ert-TDDFT (eV) . | Ert-TDDFT − EBO-MD (meV) . |
|---|---|---|---|---|
| Implicit solvent (add 2e−) | 0.080 | 0.196 | 0.208 | 12 |
| Hybrid solvent (add 4e−) | 0.360 | 0.288 | 0.299 | 11 |
| Hybrid solvent (add 3e−) | 0.411 | 0.363 | 0.373 | 10 |