Density functional: B3LYP
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 | 0.87 | 0.87 | 0.87 |
| 2 | EA_o | EA_o- | 1 | -1 | 33.7 | 2.87 | 2.87 | 2.87 |
| 3 | EA_f | EA_f- | 1 | -1 | 78.4 | 0.66 | 0.66 | 0.66 |
| 4 | EA_si | EA_si- | 1 | -1 | 32.1 | -2.56 | -2.56 | -2.56 |
| 5 | EA_p | EA_p- | 1 | -1 | 17.3 | 3.53 | 3.53 | 3.53 |
| 6 | EA_s | EA_s- | 1 | -1 | 48.0 | 0.86 | 0.86 | 0.86 |
| 7 | EA_cl | EA_cl- | 1 | -1 | 83.5 | -0.85 | -0.85 | -0.85 |
| 8 | EA_8n | EA_8 | 1 | -1 | 27.9 | 1.58 | 1.58 | 1.58 |
| 9 | EA_9n | EA_9 | 1 | -1 | 13.4 | 1.74 | 1.72 | 1.75 |
| 10 | EA_10n | EA_10 | 1 | -1 | 1.2 | -1.44 | -1.46 | -1.43 |
| 11 | EA_11n | EA_11 | 1 | -1 | 8.3 | 1.65 | 1.65 | 1.65 |
| 12 | EA_12n | EA_12 | 1 | -1 | 16.8 | -1.18 | -1.18 | -1.18 |
| 13 | EA_13n | EA_13 | 1 | -1 | 41.7 | -1.29 | -1.29 | -1.29 |
| 14 | EA_14n | EA_14 | 1 | -1 | 29.3 | -1.81 | -1.81 | -1.80 |
| 15 | EA_15n | EA_15 | 1 | -1 | 25.1 | -0.20 | -0.19 | -0.20 |
| 16 | EA_16n | EA_16 | 1 | -1 | 31.4 | -1.80 | -1.85 | -1.77 |
| 17 | EA_17n | EA_17 | 1 | -1 | 23.5 | 0.48 | 0.48 | 0.48 |
| 18 | EA_18n | EA_18 | 1 | -1 | 28.8 | -1.54 | -1.54 | -1.54 |
| 19 | EA_19n | EA_19 | 1 | -1 | 54.2 | -2.46 | -2.46 | -2.46 |
| 20 | EA_20n | EA_20 | 1 | -1 | 9.5 | 0.14 | 0.14 | 0.14 |
| 21 | EA_21n | EA_21 | 1 | -1 | -0.2 | 5.54 | 5.54 | 5.54 |
| 22 | EA_22n | EA_22 | 1 | -1 | 89.5 | 1.59 | 1.59 | 1.59 |
| 23 | EA_23n | EA_23 | 1 | -1 | 24.9 | 1.77 | 1.77 | 1.77 |
| 24 | EA_24n | EA_24 | 1 | -1 | 38.0 | -1.89 | -1.89 | -1.90 |
| 25 | EA_25n | EA_25 | 1 | -1 | 54.7 | 7.55 | 7.70 | 7.45 |
| MD | 0.55 | 0.56 | 0.55 | |||||
| MAD | 1.91 | 1.92 | 1.91 | |||||
| RMSD | 2.49 | 2.51 | 2.48 | |||||