Density functional: M06L
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 | -0.33 | -0.30 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -0.16 | -0.09 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.74 | -0.55 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -1.57 | -1.20 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -0.22 | 0.30 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -0.38 | 0.10 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.52 | -1.03 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -2.23 | -1.73 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -1.20 | -0.14 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -1.20 | -0.14 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -11.18 | -6.67 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -3.78 | 0.51 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -6.95 | -2.18 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -6.98 | -2.10 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.60 | 0.62 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.29 | -0.19 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -0.57 | -0.35 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -1.82 | -0.90 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -2.08 | -1.42 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.82 | -0.81 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -1.08 | -1.01 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -1.21 | -1.02 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -0.72 | -0.45 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 0.19 | 0.39 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 1.12 | 1.50 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 0.88 | 1.53 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | 2.79 | 2.71 | ||
| MD | -1.54 | -0.54 | |||||||
| MAD | 1.95 | 1.11 | |||||||
| RMSD | 3.17 | 1.70 | |||||||