Density functional: B1B95
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 | -1.15 | -0.51 | -0.74 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -3.21 | -1.12 | -1.89 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -4.97 | -2.01 | -2.78 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -6.12 | -2.45 | -3.36 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -10.39 | -3.01 | -5.35 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -9.64 | -2.91 | -4.79 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -8.79 | -3.29 | -4.75 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -7.35 | -2.97 | -4.13 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -16.02 | -5.72 | -8.19 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -16.10 | -5.78 | -8.27 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -40.45 | -14.77 | -20.49 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -50.70 | -16.71 | -25.02 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -49.75 | -16.85 | -24.89 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -48.58 | -16.72 | -24.24 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.11 | 0.75 | 0.70 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -1.14 | 0.22 | 0.05 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -2.67 | -0.50 | -0.86 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -10.61 | -3.14 | -4.93 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -7.75 | -2.36 | -3.56 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | -0.60 | -0.11 | -0.18 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -2.03 | -0.89 | -1.08 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -3.64 | -1.45 | -1.86 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -6.68 | -1.68 | -3.36 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -7.31 | -1.76 | -3.52 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -9.99 | -1.70 | -4.71 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -13.01 | -3.35 | -6.31 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -5.22 | -2.72 | -4.31 | ||
| MD | -12.73 | -4.20 | -6.40 | |||||||
| MAD | 12.74 | 4.28 | 6.46 | |||||||
| RMSD | 19.77 | 6.73 | 9.91 | |||||||