Density functional: SCAN
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 | 0.50 | 0.62 | 0.62 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 2.05 | 2.39 | 2.42 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 3.57 | 4.33 | 4.24 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 4.49 | 5.56 | 5.40 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | 5.69 | 7.59 | 7.28 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 5.70 | 7.53 | 7.23 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 5.60 | 7.16 | 6.91 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 5.36 | 6.57 | 6.44 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 8.64 | 12.00 | 11.25 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 8.66 | 12.00 | 11.26 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 22.04 | 31.55 | 29.60 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | 21.68 | 33.38 | 30.73 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | 21.20 | 32.74 | 30.26 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | 21.65 | 33.07 | 30.59 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 3.05 | 3.21 | 3.22 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 4.14 | 4.53 | 4.50 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 4.33 | 4.99 | 4.91 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 7.57 | 9.99 | 9.51 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 6.94 | 8.65 | 8.36 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 3.41 | 3.47 | 3.52 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 4.62 | 4.84 | 4.88 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 5.46 | 6.08 | 6.01 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 6.12 | 7.16 | 7.13 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 7.32 | 8.49 | 8.43 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 8.26 | 9.88 | 9.84 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 9.63 | 12.08 | 11.73 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.14 | -7.77 | -7.90 | ||
| MD | 7.39 | 10.08 | 9.57 | |||||||
| MAD | 7.99 | 10.65 | 10.15 | |||||||
| RMSD | 10.03 | 14.35 | 13.44 | |||||||