Density functional: OLYP
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 | -2.42 | -0.47 | -0.66 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -8.31 | -1.63 | -2.14 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -11.99 | -2.97 | -2.74 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -14.89 | -4.18 | -3.59 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -25.24 | -4.28 | -5.55 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -24.03 | -4.60 | -5.19 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -20.84 | -4.88 | -4.72 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -17.92 | -5.42 | -4.63 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -36.75 | -7.22 | -7.68 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -36.82 | -7.29 | -7.74 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -89.33 | -19.71 | -18.37 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -115.03 | -21.55 | -24.54 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -110.72 | -22.17 | -23.91 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -107.97 | -22.08 | -23.00 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | -1.26 | 1.23 | 1.70 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -4.87 | -0.23 | 0.55 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -8.36 | -1.63 | -0.60 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -24.82 | -3.53 | -3.30 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -18.78 | -3.39 | -2.27 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -2.81 | -1.13 | -0.43 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -7.04 | -3.39 | -2.41 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -10.87 | -4.43 | -3.29 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -18.91 | -5.54 | -5.22 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -21.39 | -5.69 | -5.63 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -29.43 | -6.42 | -7.47 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -34.80 | -7.43 | -8.34 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -9.57 | -3.11 | -7.75 | ||
| MD | -30.19 | -6.41 | -6.63 | |||||||
| MAD | 30.19 | 6.50 | 6.79 | |||||||
| RMSD | 44.91 | 9.21 | 9.75 | |||||||