Density functional: RPBE
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 | -1.20 | -0.03 | -0.04 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -4.29 | -0.37 | -0.27 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -5.85 | -0.34 | 0.24 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -7.13 | -0.48 | 0.37 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -13.29 | -0.18 | -0.37 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -12.47 | -0.42 | -0.09 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -10.37 | -0.50 | 0.28 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -8.63 | -0.86 | 0.21 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -19.06 | -0.74 | 0.14 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -19.14 | -0.80 | 0.07 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -44.14 | -0.36 | 3.30 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -62.64 | -3.87 | -2.76 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -59.58 | -3.59 | -1.92 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -57.28 | -3.32 | -0.76 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.18 | 1.54 | 2.17 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -1.89 | 0.93 | 1.74 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -3.95 | 0.30 | 1.26 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -12.50 | 0.79 | 1.83 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -9.06 | 0.44 | 1.99 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.87 | 0.08 | 0.75 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -3.25 | -1.07 | -0.11 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -5.31 | -1.32 | -0.21 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -10.26 | -1.80 | -1.29 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -11.40 | -1.50 | -1.09 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -16.06 | -1.64 | -1.77 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -18.81 | -1.68 | -1.51 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -8.92 | -5.00 | -8.01 | ||
| MD | -15.82 | -0.96 | -0.22 | |||||||
| MAD | 15.84 | 1.26 | 1.28 | |||||||
| RMSD | 23.79 | 1.77 | 2.04 | |||||||