Density functional: MPWB1K
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 | -0.40 | -0.03 | -0.20 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.16 | 0.04 | -0.54 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -2.04 | -0.33 | -0.97 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.23 | -0.08 | -0.82 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.52 | -0.26 | -1.99 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.02 | -0.13 | -1.59 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.63 | -0.42 | -1.58 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.52 | 0.08 | -0.86 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -7.66 | -1.63 | -3.59 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -7.73 | -1.69 | -3.66 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -18.27 | -2.60 | -7.08 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -25.28 | -5.06 | -11.47 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -24.50 | -4.67 | -10.87 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -23.95 | -4.70 | -10.53 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.64 | 1.01 | 0.91 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.54 | 1.33 | 1.11 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.05 | 1.33 | 0.96 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.96 | 0.45 | -0.96 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.19 | 1.02 | 0.01 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.30 | 0.58 | 0.48 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.06 | 0.72 | 0.50 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.52 | 0.75 | 0.36 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -1.63 | 1.26 | -0.01 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.13 | 1.04 | -0.32 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -3.22 | 1.54 | -0.68 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -5.02 | 0.56 | -1.67 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -1.86 | -0.48 | -1.45 | ||
| MD | -5.44 | -0.39 | -2.09 | |||||||
| MAD | 5.56 | 1.25 | 2.41 | |||||||
| RMSD | 9.43 | 1.87 | 4.12 | |||||||