Density functional: M06
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | H2O2 | H2O | -1 | 2 | 5.01 | -0.32 | -0.19 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.11 | 0.23 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.88 | -0.12 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.84 | -0.77 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.49 | 1.41 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.71 | 1.10 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.90 | -0.34 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.17 | -0.97 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -1.71 | 1.63 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -1.71 | 1.63 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -15.71 | -6.22 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -4.70 | 6.95 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -10.56 | 0.94 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -10.40 | 0.98 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.05 | 1.21 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.20 | 0.18 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.58 | 0.08 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -3.33 | -0.92 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -1.75 | -0.04 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.04 | 0.02 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -0.67 | -0.45 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.08 | -0.45 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.24 | 0.79 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 0.66 | 1.81 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.32 | 2.94 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 1.00 | 3.44 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | 4.88 | 5.24 | ||
| MD | -1.93 | 0.75 | |||||||
| MAD | 2.59 | 1.52 | |||||||
| RMSD | 4.52 | 2.39 | |||||||