Density functional: N12
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 | -0.38 | 0.53 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -1.01 | 1.90 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -0.30 | 3.97 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 0.13 | 5.38 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -4.65 | 5.95 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -3.65 | 6.06 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -1.44 | 6.45 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 0.46 | 6.59 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -5.18 | 9.87 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -5.17 | 9.89 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -7.96 | 28.60 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -23.34 | 25.95 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -20.81 | 26.41 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -18.21 | 27.48 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.22 | 4.15 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 3.85 | 5.81 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 3.53 | 6.67 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -0.28 | 10.49 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 2.67 | 10.41 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 1.58 | 2.25 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 1.45 | 3.02 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 0.75 | 3.93 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.87 | 4.15 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -2.48 | 5.40 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -5.24 | 6.38 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -6.12 | 7.70 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -11.83 | -8.22 | ||
| MD | -3.83 | 8.41 | |||||||
| MAD | 5.13 | 9.02 | |||||||
| RMSD | 8.01 | 12.02 | |||||||