Density functional: LC-ωhPBE
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 | 1 | 1A | 1B | 1 | -1 | -1 | -17.79 | 0.84 | 0.42 | 0.55 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 0.13 | -0.18 | -0.11 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | -0.74 | -0.87 | -0.89 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 0.76 | 0.15 | 0.13 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 0.34 | -0.18 | -0.23 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | -0.49 | -0.77 | -0.92 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | 0.78 | 0.11 | -0.20 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -1.50 | -1.86 | -2.39 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 0.18 | -0.36 | -0.26 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | -1.47 | -1.85 | -1.85 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 0.88 | 0.37 | 0.34 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 0.47 | -0.09 | -0.04 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | -0.59 | -1.11 | -1.06 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 1.01 | 0.32 | 0.20 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 0.55 | -0.08 | -0.19 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | -0.02 | -0.60 | -0.73 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | -1.16 | -1.59 | -1.70 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 1.85 | 0.09 | 0.43 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 1.47 | 0.02 | 0.28 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 0.73 | -0.58 | -0.15 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | -0.70 | -1.28 | -1.22 |
| MD | 0.16 | -0.47 | -0.48 | |||||||
| MAD | 0.79 | 0.61 | 0.66 | |||||||
| RMSD | 0.92 | 0.85 | 0.92 | |||||||