Density functional: OPBE
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 | -3.07 | -1.21 | -1.34 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -10.00 | -3.72 | -4.03 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -14.23 | -5.63 | -5.21 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -17.71 | -7.42 | -6.71 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -29.83 | -9.35 | -10.32 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -28.33 | -9.51 | -9.67 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -24.73 | -9.37 | -8.91 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -21.39 | -9.38 | -8.48 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -43.19 | -14.71 | -14.38 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -43.22 | -14.72 | -14.40 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -105.44 | -38.32 | -35.48 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -134.88 | -44.03 | -44.61 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -129.94 | -43.72 | -43.46 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -126.62 | -43.41 | -42.12 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | -0.93 | 1.28 | 1.87 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -5.24 | -0.87 | -0.05 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -9.46 | -2.97 | -1.97 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -29.20 | -8.63 | -8.03 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -21.79 | -7.05 | -5.68 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -1.99 | -0.43 | 0.23 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -6.68 | -3.24 | -2.29 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -10.88 | -4.68 | -3.55 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -19.94 | -6.69 | -6.42 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -22.64 | -7.18 | -7.09 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -31.64 | -8.99 | -9.96 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -37.81 | -11.07 | -11.63 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -14.07 | -7.68 | -11.68 | ||
| MD | -34.99 | -11.95 | -11.68 | |||||||
| MAD | 34.99 | 12.05 | 11.83 | |||||||
| RMSD | 52.53 | 17.87 | 17.59 | |||||||