Table A1.
Fully optimized geometries of the water dimer, using the various multiscale- and single-description configurations, and their corresponding interaction energies. The QM atoms were completely unconstrained while the MM atoms where constrained to the rigid TIP3P geometry. The optimizations were carried out until the maximum force component on any unconstrained atom was below 0.01 eV/Å.
| Configuration | rOO (Å) | ∠(α) (deg.) | ∠(OOH) (deg.) | ΔEint (kcal/mol) |
|---|---|---|---|---|
| B3LYP | 2.8803 | 51.7 | 6.3 | −5.08 |
| B3LYP/TIP3P (LJ: TIP3P) | 2.6414 | 15.9 | 0.4 | −8.76 |
| B3LYP/TIP3P (LJ: DF) | 2.7039 | 21.6 | 2.0 | −7.31 |
| B3LYP/TIP3P (LJ: CF) | 2.7414 | 17.8 | 0.4 | −7.84 |
| TIP3P/B3LYP (LJ: TIP3P) | 2.8578 | 61.3 | 0.1 | −6.51 |
| TIP3P/B3LYP (LJ: DF) | 2.8502 | 72.2 | 3.2 | −5.49 |
| TIP3P/B3LYP (LJ: CF) | 2.7859 | 61.0 | 0.1 | −6.22 |
| TIP3P | 2.7461 | 20.3 | 4.4 | −6.54 |
| CCSD(T)/cc-pVQZ a | 2.9104 | 60.3 | 4.8 | −5.02 |
a Multireference calculations data from the S22 dataset [43].