Density functional: mPW1PW91
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 | -0.46 | 0.18 | 0.03 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.44 | 0.57 | 0.12 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -1.49 | 1.62 | 1.07 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.43 | 2.41 | 1.77 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -5.34 | 2.36 | 0.56 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -4.63 | 2.51 | 1.03 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -3.01 | 2.78 | 1.70 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -1.58 | 2.87 | 2.15 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -7.05 | 4.19 | 2.04 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -7.08 | 4.16 | 2.01 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -13.96 | 13.48 | 8.99 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -27.12 | 9.96 | 2.61 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -24.96 | 10.55 | 3.75 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -22.89 | 11.50 | 5.18 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.88 | 2.56 | 2.57 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 1.70 | 3.16 | 3.09 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 1.07 | 3.40 | 3.18 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -2.99 | 4.99 | 3.59 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -0.50 | 5.22 | 4.36 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.45 | 1.91 | 1.95 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.12 | 2.24 | 2.23 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.56 | 2.88 | 2.63 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.16 | 2.87 | 1.74 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.31 | 3.38 | 2.14 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -4.60 | 3.66 | 1.59 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -5.69 | 4.39 | 2.14 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.17 | -5.65 | -7.08 | ||
| MD | -5.23 | 3.86 | 2.12 | |||||||
| MAD | 5.80 | 4.28 | 2.64 | |||||||
| RMSD | 9.42 | 5.37 | 3.27 | |||||||