Density functional: PW1PW
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.24 | 0.68 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.55 | 1.96 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.62 | 3.70 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 2.61 | 5.26 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | 0.53 | 5.74 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 1.06 | 5.80 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.31 | 6.23 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 3.33 | 6.47 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 1.66 | 9.15 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 1.63 | 9.13 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 9.44 | 28.92 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -1.50 | 23.50 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | 0.56 | 24.94 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | 2.32 | 26.09 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.82 | 3.27 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.51 | 4.47 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.67 | 5.24 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 3.76 | 9.27 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 5.13 | 9.08 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.47 | 2.79 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.00 | 3.77 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.28 | 4.86 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.96 | 5.39 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.26 | 6.01 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.29 | 6.93 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 1.54 | 8.30 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.06 | -6.44 | ||
| MD | 1.96 | 8.17 | |||||||
| MAD | 2.67 | 8.64 | |||||||
| RMSD | 3.38 | 11.46 | |||||||