Density functional: BPBE
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 | 1.43 | 0.63 | 0.80 |
| 2 | 2 | 2A | 2B | 1 | -1 | -1 | -32.50 | 1.77 | 1.17 | 1.26 |
| 3 | 3 | 3A | 3B | 1 | -1 | -1 | -65.68 | 3.50 | 3.29 | 3.18 |
| 4 | 4 | 4A | 4B | 1 | -1 | -1 | -8.98 | 1.57 | 0.41 | 0.33 |
| 5 | 5 | 5A | 5B | 1 | -1 | -1 | -15.61 | 1.34 | 0.36 | 0.20 |
| 6 | 6 | 6A | 6B | 1 | -1 | -1 | -25.52 | 0.73 | 0.26 | -0.12 |
| 7 | 7 | 7A | 7B | 1 | -1 | -1 | -14.35 | -0.08 | -1.21 | -1.91 |
| 8 | 8 | 8A | 8B | 1 | -1 | -1 | -41.79 | -0.36 | -0.93 | -2.02 |
| 9 | 9 | 9A | 9B | 1 | -1 | -1 | -17.03 | 1.16 | 0.11 | 0.23 |
| 10 | 10 | 10A | 10B | 1 | -1 | -1 | -37.31 | 1.30 | 0.49 | 0.47 |
| 11 | 11 | 11A | 11B | 1 | -1 | -1 | -7.97 | 1.79 | 0.80 | 0.71 |
| 12 | 12 | 12A | 12B | 1 | -1 | -1 | -14.13 | 1.56 | 0.49 | 0.53 |
| 13 | 13 | 13A | 13B | 1 | -1 | -1 | -26.01 | 0.21 | -0.71 | -0.76 |
| 14 | 14 | 14A | 14B | 1 | -1 | -1 | -11.07 | 1.20 | -0.06 | -0.38 |
| 15 | 15 | 15A | 15B | 1 | -1 | -1 | -8.62 | 1.22 | -0.02 | -0.25 |
| 16 | 16 | 16A | 16B | 1 | -1 | -1 | -15.73 | 0.88 | -0.22 | -0.54 |
| 17 | 17 | 17A | 17B | 1 | -1 | -1 | -26.24 | 0.19 | -0.55 | -0.90 |
| 18 | 18 | 18A | 18B | 1 | -1 | -1 | -12.80 | 3.89 | 0.24 | 1.04 |
| 19 | 19 | 19A | 19B | 1 | -1 | -1 | -20.65 | 3.20 | 0.31 | 0.79 |
| 20 | 20 | 20A | 20B | 1 | -1 | -1 | -21.03 | 3.09 | 0.60 | 1.24 |
| 21 | 21 | 21A | 21B | 1 | -1 | -1 | -31.40 | 1.56 | 0.45 | 0.48 |
| MD | 1.48 | 0.28 | 0.21 | |||||||
| MAD | 1.53 | 0.63 | 0.86 | |||||||
| RMSD | 1.85 | 0.93 | 1.13 | |||||||