Density functional: BPBE
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 | -1.40 | -0.38 | -0.61 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -3.92 | -0.60 | -1.35 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -4.90 | -0.02 | -0.73 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -6.01 | -0.17 | -0.84 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -12.43 | -0.12 | -2.86 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -11.36 | 0.10 | -2.17 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -9.12 | -0.08 | -1.50 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -7.31 | -0.50 | -1.31 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -16.98 | 0.45 | -2.36 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -17.00 | 0.44 | -2.39 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -40.09 | 0.37 | -4.05 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -57.78 | -0.66 | -10.44 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -55.38 | -1.21 | -9.93 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -52.33 | -0.20 | -7.97 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 1.44 | 2.59 | 2.59 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.16 | 2.16 | 2.10 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -2.12 | 1.47 | 1.29 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -10.90 | 1.31 | -0.38 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -7.09 | 1.64 | 0.68 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.50 | 1.30 | 1.33 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -1.32 | 0.52 | 0.49 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -3.14 | 0.53 | 0.23 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -8.44 | 0.04 | -2.06 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -8.56 | 1.01 | -1.23 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -12.82 | 1.01 | -2.66 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -15.32 | 0.99 | -2.59 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -13.52 | -9.23 | -11.69 | ||
| MD | -13.98 | 0.10 | -2.24 | |||||||
| MAD | 14.12 | 1.08 | 2.88 | |||||||
| RMSD | 21.72 | 2.03 | 4.26 | |||||||