Table 1.
Multipoles and geometry from quantum mechanical calculations, site models, SSDQO, and experiment. All moments have been shifted to a molecular coordinate system centered on the oxygen.
| Model | qH | OH (Å) | HOH (deg) | μ0 (D) | Θ0 (DÅ) | Θ2 (DÅ) | Ω0 (DÅ2) | Ω2 (DÅ2) |
|---|---|---|---|---|---|---|---|---|
| Exp (gas) (Ref. 47) | NA | 0.957 | 104.5 | 1.86 | 0.11 | 2.57 | NA | NA |
| MP2 (gas) | 0.340 | 0.957 | 104.2 | 1.86 | 0.11 | 2.54 | –1.35 | 1.91 |
| MP2∕∕B3LYP (gas) | 0.341 | 0.961 | 105.1 | 1.85 | 0.06 | 2.58 | –1.40 | 1.94 |
| BLYP (gas) (Ref. 7) | NA | 0.972 | 104.4 | 1.87 | 0.12 | 2.51 | NA | NA |
| BLYP (gas) (Ref. 8) | NA | 0.972 | 104.4 | 1.85 | 0.09 | 2.49 | NA | NA |
| Exp (liquid) (Ref. 41) | NA | 0.976 | 105.1 | NA | NA | NA | NA | NA |
| QM∕4MM | 0.453 | 0.965 | 105.9 | 2.49 | 0.13 | 2.93 | –1.73 | 2.09 |
| QM∕4TIP5P | 0.504 | 0.957 | 104.5 | 2.69 | 0.26 | 2.95 | –1.70 | 2.08 |
| QM∕230TIP5P (Ref. 9) | NA | 0.957 | 104.5 | 2.55 | 0.20 | 2.81 | –1.52 | 2.05 |
| AIMD (Ref. 7) | NA | 0.991 | 105.5 | 2.95 | 0.18 | 3.27 | NA | NA |
| AIMD (Ref. 8) | NA | 0.970 | 104.7 | 2.43 | 0.10 | 2.72 | NA | NA |
| SPC∕E | 0.424 | 1.000 | 109.5 | 2.35 | 0.00 | 2.04 | –1.57 | 1.96 |
| TIP3P | 0.417 | 0.957 | 104.5 | 2.35 | 0.23 | 1.72 | –1.21 | 1.68 |
| TIP4P | 0.520 | 0.957 | 104.5 | 2.18 | 0.17 | 2.15 | –1.53 | 2.10 |
| TIP4P-Ew | 0.524 | 0.957 | 104.5 | 2.32 | 0.21 | 2.16 | –1.53 | 2.11 |
| TIP4P∕2005 | 0.556 | 0.957 | 104.5 | 2.31 | 0.18 | 2.30 | –1.64 | 2.24 |
| TIP4P∕Ice | 0.590 | 0.957 | 104.5 | 2.43 | 0.18 | 2.43 | –1.74 | 2.38 |
| TIP5P, TIP5P∕Ew | 0.241 | 0.957 | 104.5 | 2.29 | 0.13 | 1.56 | –1.01 | 0.59 |
| AST | 0.212 | 1.000 | 109.5 | 2.35 | 0.00 | 2.04 | –1.57 | 0.00 |
| SSDQO1 | NA | 0.957 | 104.5 | 2.12 | 0.28 | 2.13 | –1.34 | 1.15 |