Density functional: B97-2
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 | -0.93 | -0.10 | -0.23 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | -3.27 | -0.55 | -0.89 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | -4.35 | -0.55 | -0.63 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | -5.22 | -0.59 | -0.62 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | -10.35 | -0.93 | -2.10 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | -9.65 | -1.05 | -1.74 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | -7.85 | -0.87 | -1.19 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | -6.21 | -0.70 | -0.81 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | -14.79 | -1.81 | -2.38 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | -14.73 | -1.73 | -2.32 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | -34.65 | -3.08 | -3.94 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | -49.10 | -6.54 | -9.47 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | -46.84 | -5.86 | -8.70 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | -44.91 | -5.39 | -7.64 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 0.63 | 1.46 | 1.74 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | -0.51 | 1.22 | 1.60 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | -1.87 | 0.89 | 1.25 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | -9.14 | 0.19 | -0.04 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | -5.93 | 0.83 | 0.93 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 0.05 | 0.69 | 0.92 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | -1.20 | 0.25 | 0.58 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | -2.54 | 0.25 | 0.54 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | -6.18 | 0.27 | -0.55 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | -7.03 | 0.16 | -0.58 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | -10.55 | 0.16 | -1.62 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | -12.65 | -0.30 | -1.67 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -6.17 | -2.84 | -5.02 | ||
| MD | -11.70 | -0.98 | -1.65 | |||||||
| MAD | 11.75 | 1.45 | 2.21 | |||||||
| RMSD | 18.40 | 2.28 | 3.35 | |||||||