Density functional: PBEhPBE
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 | EA_c | EA_c- | 1 | -1 | 29.2 | 7.38 | 7.38 | 7.38 |
| 2 | EA_o | EA_o- | 1 | -1 | 33.7 | 7.40 | 7.40 | 7.40 |
| 3 | EA_f | EA_f- | 1 | -1 | 78.4 | 6.00 | 6.00 | 6.00 |
| 4 | EA_si | EA_si- | 1 | -1 | 32.1 | 2.30 | 2.30 | 2.30 |
| 5 | EA_p | EA_p- | 1 | -1 | 17.3 | 3.30 | 3.30 | 3.30 |
| 6 | EA_s | EA_s- | 1 | -1 | 48.0 | 2.07 | 2.07 | 2.07 |
| 7 | EA_cl | EA_cl- | 1 | -1 | 83.5 | 0.73 | 0.73 | 0.73 |
| 8 | EA_8n | EA_8 | 1 | -1 | 27.9 | 7.33 | 7.33 | 7.33 |
| 9 | EA_9n | EA_9 | 1 | -1 | 13.4 | 3.19 | 3.17 | 3.19 |
| 10 | EA_10n | EA_10 | 1 | -1 | 1.2 | 1.16 | 1.13 | 1.16 |
| 11 | EA_11n | EA_11 | 1 | -1 | 8.3 | 4.59 | 4.59 | 4.59 |
| 12 | EA_12n | EA_12 | 1 | -1 | 16.8 | 2.38 | 2.38 | 2.38 |
| 13 | EA_13n | EA_13 | 1 | -1 | 41.7 | 3.59 | 3.59 | 3.59 |
| 14 | EA_14n | EA_14 | 1 | -1 | 29.3 | 2.66 | 2.66 | 2.67 |
| 15 | EA_15n | EA_15 | 1 | -1 | 25.1 | 3.85 | 3.86 | 3.86 |
| 16 | EA_16n | EA_16 | 1 | -1 | 31.4 | -0.02 | -0.05 | -0.01 |
| 17 | EA_17n | EA_17 | 1 | -1 | 23.5 | 1.09 | 1.09 | 1.09 |
| 18 | EA_18n | EA_18 | 1 | -1 | 28.8 | -0.23 | -0.23 | -0.23 |
| 19 | EA_19n | EA_19 | 1 | -1 | 54.2 | -0.61 | -0.61 | -0.61 |
| 20 | EA_20n | EA_20 | 1 | -1 | 9.5 | 0.45 | 0.45 | 0.45 |
| 21 | EA_21n | EA_21 | 1 | -1 | -0.2 | 6.31 | 6.31 | 6.31 |
| 22 | EA_22n | EA_22 | 1 | -1 | 89.5 | -2.69 | -2.69 | -2.69 |
| 23 | EA_23n | EA_23 | 1 | -1 | 24.9 | 3.58 | 3.58 | 3.58 |
| 24 | EA_24n | EA_24 | 1 | -1 | 38.0 | -2.34 | -2.33 | -2.35 |
| 25 | EA_25n | EA_25 | 1 | -1 | 54.7 | 5.30 | 5.43 | 5.18 |
| MD | 2.75 | 2.75 | 2.75 | |||||
| MAD | 3.22 | 3.23 | 3.22 | |||||
| RMSD | 3.94 | 3.95 | 3.93 | |||||