Density functional: ωB97X-V
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. | ωB97X-V | ||||
|---|---|---|---|---|---|---|---|---|
| 1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.06 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.18 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.50 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.79 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | 0.73 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 0.79 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 0.82 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.99 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 1.18 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 1.11 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 3.84 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | 2.27 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | 2.38 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | 2.84 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.30 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.39 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.31 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 1.52 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 1.84 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.91 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.95 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 1.07 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 0.98 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.10 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 0.97 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 1.20 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -2.18 | ||
| MD | 1.14 | |||||||
| MAD | 1.30 | |||||||
| RMSD | 1.53 | |||||||