Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | H2O2 | H2O | -1 | 2 | 5.01 | 0.48 | 0.75 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 1.30 | 2.15 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 3.22 | 4.68 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 4.60 | 6.50 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | 2.84 | 6.30 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 3.44 | 6.75 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 4.82 | 7.61 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 5.68 | 7.91 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 5.61 | 11.13 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 5.67 | 11.19 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 21.12 | 35.90 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | 8.72 | 27.29 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | 11.01 | 29.20 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | 13.03 | 30.91 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.82 | 4.19 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 4.52 | 5.30 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 4.70 | 5.94 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 6.70 | 10.74 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 7.68 | 10.62 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 3.31 | 3.56 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.84 | 4.43 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 4.29 | 5.48 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 2.63 | 4.85 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 3.57 | 6.07 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 2.68 | 6.19 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 3.75 | 8.33 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -12.61 | -12.00 | ||
| MD | 4.83 | 9.33 | |||||||
| MAD | 5.76 | 10.22 | |||||||
| RMSD | 7.18 | 13.68 | |||||||