Density functional: revPBE
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 | -1.40 | -0.27 | -0.43 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -4.60 | -0.92 | -1.37 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -6.25 | -0.96 | -1.22 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -7.68 | -1.27 | -1.51 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -14.29 | -1.41 | -3.05 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -13.36 | -1.53 | -2.59 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -11.16 | -1.55 | -2.15 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -9.31 | -1.78 | -2.10 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -20.34 | -2.41 | -3.50 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -20.40 | -2.44 | -3.56 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -48.09 | -5.33 | -7.00 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -66.77 | -8.64 | -13.06 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -63.91 | -8.46 | -12.43 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -61.34 | -7.96 | -11.10 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.33 | 1.53 | 1.80 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -1.81 | 0.73 | 1.00 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -4.00 | -0.05 | 0.13 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -13.51 | -0.66 | -1.29 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -9.72 | -0.47 | -0.56 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.72 | 0.15 | 0.40 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -3.11 | -1.11 | -0.80 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -5.28 | -1.43 | -1.22 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -10.63 | -2.03 | -2.97 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -11.57 | -1.73 | -2.76 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -16.39 | -2.01 | -4.12 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -19.36 | -2.47 | -4.33 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -10.20 | -5.88 | -8.34 | ||
| MD | -16.85 | -2.24 | -3.26 | |||||||
| MAD | 16.87 | 2.41 | 3.51 | |||||||
| RMSD | 25.45 | 3.45 | 5.03 | |||||||