Table 2.
Demonstrating the effect of p-wave contribution: QM∕MM results for the geometry of a water dimer using QM∕MM[MT-BLYP] [s3p]. [Coefficients C00 and C1m are given in their unnormalized form (inputs); the code normalizes them.]
| Model | C00 | C1m | dH-bond (Å) | dOO (Å) | ∠α | ∠β |
|---|---|---|---|---|---|---|
| Expt.a | ⋯ | ⋯ | ⋯ | 2.98 | 6±20° | 57±10° |
| s | 1.0 | 0.0 | 1.98 | 2.96 | 0.3° | 69.7° |
| s3p | 1.0 | 0.05 | 1.94 | 2.92 | 2.5° | 65.2° |
| s3p | 1.0 | 0.1 | 1.99 | 2.96 | 6.8° | 58.8° |
| s3p | 1.0 | 0.15 | 2.03 | 2.99 | 7.9° | 56.0° |
| s3p | 1.0 | 0.2 | 2.05 | 3.01 | 8.0° | 56.7° |
| s3p | 1.0 | 0.3 | 2.09 | 3.05 | 8.5° | 55.2° |
a
Reference 25.