Density functional: PBEh1PBE
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 | 0.13 | 0.58 | 0.38 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 0.27 | 1.67 | 1.07 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.26 | 3.44 | 2.63 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.99 | 4.75 | 3.77 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.21 | 5.21 | 3.01 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 0.29 | 5.27 | 3.38 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 1.55 | 5.66 | 4.16 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 2.55 | 5.76 | 4.63 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 0.58 | 8.58 | 5.70 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 0.64 | 8.64 | 5.76 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 5.76 | 26.20 | 19.52 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -4.37 | 22.26 | 12.83 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -2.66 | 23.12 | 14.22 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -0.89 | 24.24 | 15.70 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.48 | 2.94 | 2.82 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.99 | 4.01 | 3.72 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.04 | 4.70 | 4.20 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 2.55 | 8.35 | 6.31 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 3.93 | 8.08 | 6.69 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 2.16 | 2.47 | 2.40 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 2.58 | 3.35 | 3.15 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 2.74 | 4.39 | 3.87 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.29 | 4.75 | 3.36 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 1.58 | 5.43 | 3.90 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 0.55 | 6.24 | 3.81 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 0.68 | 7.70 | 4.94 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -7.35 | -5.67 | -6.81 | ||
| MD | 0.97 | 7.49 | 5.15 | |||||||
| MAD | 2.11 | 7.91 | 5.66 | |||||||
| RMSD | 2.72 | 10.56 | 7.22 | |||||||