Density functional: PW91P86
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | H2O2 | H2O | -1 | 2 | 5.01 | 1.16 | 1.45 | ||
| 2 | H2O3 | H2O | -1 | 3 | 15.8 | 3.55 | 4.51 | ||
| 3 | H2O4 | H2O | -1 | 4 | 27.4 | 6.77 | 8.09 | ||
| 4 | H2O5 | H2O | -1 | 5 | 35.9 | 9.05 | 10.66 | ||
| 5 | H2O6 | H2O | -1 | 6 | 46.0 | 9.57 | 12.85 | ||
| 6 | H2O6c | H2O | -1 | 6 | 45.8 | 9.98 | 12.98 | ||
| 7 | H2O6b | H2O | -1 | 6 | 45.3 | 10.82 | 13.25 | ||
| 8 | H2O6c2 | H2O | -1 | 6 | 44.3 | 11.01 | 12.94 | ||
| 9 | H2O8d2d | H2O | -1 | 8 | 72.6 | 15.74 | 20.23 | ||
| 10 | H2O8s4 | H2O | -1 | 8 | 72.6 | 15.70 | 20.19 | ||
| 11 | H2O20 | H2O | -1 | 20 | 198.6 | 46.75 | 57.99 | ||
| 12 | H2O20fc | H2O | -1 | 20 | 208.0 | 38.43 | 53.34 | ||
| 13 | H2O20fs | H2O | -1 | 20 | 208.0 | 40.02 | 54.41 | ||
| 14 | H2O20es | H2O | -1 | 20 | 209.7 | 41.94 | 55.77 | ||
| 15 | H3OpH2O | H3Op | H2O | -1 | 1 | 1 | 33.5 | 4.81 | 5.10 |
| 16 | H3OpH2O2 | H3Op | H2O | -1 | 1 | 2 | 56.9 | 6.42 | 7.03 |
| 17 | H3OpH2O3 | H3Op | H2O | -1 | 1 | 3 | 76.5 | 7.40 | 8.36 |
| 18 | H3OpH2O63d | H3Op | H2O | -1 | 1 | 6 | 117.8 | 13.89 | 17.11 |
| 19 | H3OpH2O62d | H3Op | H2O | -1 | 1 | 6 | 114.9 | 13.48 | 15.85 |
| 20 | OHmH2O | OHm | H2O | -1 | 1 | 1 | 26.6 | 4.13 | 4.36 |
| 21 | OHmH2O2 | OHm | H2O | -1 | 1 | 2 | 48.4 | 5.54 | 6.04 |
| 22 | OHmH2O3 | OHm | H2O | -1 | 1 | 3 | 67.6 | 6.85 | 7.82 |
| 23 | OHmH2O4c4 | OHm | H2O | -1 | 1 | 4 | 84.8 | 6.69 | 8.94 |
| 24 | OHmH2O4cs | OHm | H2O | -1 | 1 | 4 | 84.8 | 8.43 | 10.95 |
| 25 | OHmH2O5 | OHm | H2O | -1 | 1 | 5 | 100.7 | 9.18 | 12.93 |
| 26 | OHmH2O6 | OHm | H2O | -1 | 1 | 6 | 115.7 | 11.64 | 15.94 |
| 27 | H3OpH2O6OHm | H2O8s4 | 1 | -1 | 28.5 | -12.82 | -11.64 | ||
| MD | 12.82 | 16.57 | |||||||
| MAD | 13.77 | 17.43 | |||||||
| RMSD | 18.44 | 23.99 | |||||||