Density functional: DSD-PBEP86
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 | -0.03 | 0.15 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.01 | 0.59 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 0.04 | 0.97 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.45 | 1.61 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.69 | 1.41 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.44 | 1.58 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 0.12 | 1.82 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.56 | 1.93 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -0.76 | 2.46 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -0.85 | 2.37 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -0.04 | 8.11 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -5.19 | 5.24 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -4.01 | 6.07 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -3.53 | 6.34 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.87 | 1.14 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.98 | 1.50 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 0.89 | 1.67 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 0.21 | 2.56 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 0.86 | 2.61 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.50 | 0.70 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 0.46 | 0.89 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.34 | 1.11 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.36 | 1.06 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.34 | 1.27 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -1.06 | 1.19 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -1.15 | 1.65 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -3.25 | -2.93 | ||
| MD | -0.57 | 2.04 | |||||||
| MAD | 1.04 | 2.26 | |||||||
| RMSD | 1.67 | 2.95 | |||||||