Density functional: MPW1B95
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 | -0.47 | -0.07 | -0.26 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.33 | -0.05 | -0.70 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -2.13 | -0.28 | -1.02 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -2.37 | -0.04 | -0.92 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.94 | -0.33 | -2.32 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.36 | -0.16 | -1.86 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.87 | -0.39 | -1.75 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.75 | 0.06 | -1.03 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -8.06 | -1.49 | -3.85 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -8.14 | -1.57 | -3.93 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -18.97 | -1.86 | -7.44 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -27.07 | -5.09 | -12.83 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -26.19 | -4.67 | -12.14 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -25.40 | -4.45 | -11.56 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.86 | 1.25 | 1.13 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 0.52 | 1.37 | 1.11 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.17 | 1.21 | 0.77 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -4.32 | 0.50 | -1.23 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.45 | 1.03 | -0.18 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.32 | 0.62 | 0.51 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.18 | 0.52 | 0.27 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -0.93 | 0.45 | -0.02 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.49 | 0.61 | -0.82 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.84 | 0.55 | -0.98 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -4.22 | 0.88 | -1.58 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -6.04 | -0.01 | -2.58 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.03 | -2.56 | -3.60 | ||
| MD | -6.00 | -0.52 | -2.55 | |||||||
| MAD | 6.13 | 1.19 | 2.83 | |||||||
| RMSD | 10.08 | 1.84 | 4.62 | |||||||