Density functional: M052X
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 | 0.27 | 0.35 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 1.09 | 1.30 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 1.34 | 1.82 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 1.65 | 2.40 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | 2.64 | 3.88 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 2.39 | 3.54 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 2.03 | 3.08 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 2.04 | 2.91 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 3.06 | 5.32 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 3.10 | 5.36 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 5.88 | 13.28 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | 6.83 | 15.04 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | 6.02 | 14.40 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | 6.10 | 14.54 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 2.60 | 2.68 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 2.93 | 3.17 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 2.47 | 2.92 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 3.37 | 5.14 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 3.96 | 5.20 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 3.47 | 3.50 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 3.66 | 3.80 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 3.71 | 4.14 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 4.33 | 4.96 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 5.02 | 5.65 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 5.42 | 6.38 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 5.59 | 7.13 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -4.61 | -4.48 | ||
| MD | 3.20 | 5.09 | |||||||
| MAD | 3.54 | 5.42 | |||||||
| RMSD | 3.92 | 6.74 | |||||||