Table 2. Effect of Implicit and Explicit Water on N|···CO Distance for Different Levels of Theory: MP2, DFT with PBE-D3 Functional, and Semiempirical PM6-DH+ Functionala.
| gas
phase |
with
PCM |
|||||
|---|---|---|---|---|---|---|
| n H2O | MP2 (Å) | PM6-DH+ (Å) | PBE-D3 (Å) | MP2 (Å) | PM6-DH+ (Å) | PBE-D3 (Å) |
| 0 | 2.66 | 2.77 | 2.48 | 1.71 | 1.64 | 2.06 |
| 1 | 2.50 | 1.72 | 2.30 | 1.65 | 1.63 | 1.79 |
| 3 | 1.64 | 1.65 | 1.98 | 1.59 | 1.61 | 1.65 |
| 4 | 1.64 | 1.67 | 1.73 | 1.59 | 1.61 | 1.65 |
a
We use the MP2, PBE-D3, and PM6-DH+ distances (in bold) with four explicit water and PCM as a reference here.