Density functional: PWPB95
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.43 | -0.17 | -0.30 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.22 | -0.38 | -0.82 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -2.19 | -0.96 | -1.49 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.48 | -0.88 | -1.55 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.50 | -1.39 | -2.84 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.10 | -1.27 | -2.51 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.79 | -1.42 | -2.43 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.93 | -1.00 | -1.82 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -7.26 | -2.75 | -4.58 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -7.54 | -3.02 | -4.86 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -18.05 | -5.91 | -10.49 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -24.38 | -9.13 | -15.18 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -23.56 | -8.53 | -14.42 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -23.15 | -8.46 | -14.15 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.28 | 0.54 | 0.45 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.17 | 0.40 | 0.20 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.83 | 0.12 | -0.22 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -4.48 | -1.13 | -2.49 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -3.07 | -0.67 | -1.61 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.29 | -0.10 | -0.17 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.90 | -0.43 | -0.61 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.64 | -0.70 | -1.06 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.84 | -0.78 | -1.78 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -3.27 | -1.05 | -2.10 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -4.43 | -1.07 | -2.77 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -6.00 | -1.95 | -3.81 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -2.48 | -1.55 | -2.22 | ||
| MD | -5.77 | -1.99 | -3.54 | |||||||
| MAD | 5.79 | 2.06 | 3.59 | |||||||
| RMSD | 9.24 | 3.33 | 5.67 | |||||||