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 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 3.05 | 4.42 | 4.61 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.20 | 0.79 | 0.87 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.41 | 8.21 | 8.29 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.59 | 2.06 | 4.80 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -11.06 | -11.15 | -11.25 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.81 | 1.89 | 2.65 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -6.29 | -7.42 | -7.26 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.99 | -6.48 | -6.47 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.56 | 0.57 | 1.32 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 3.05 | 2.59 | 1.07 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 6.97 | 7.84 | 9.75 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.63 | 0.29 | 0.37 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -3.73 | -4.99 | -5.35 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.06 | -0.55 | -0.58 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -6.20 | -6.24 | -6.44 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 6.42 | 5.62 | 6.15 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.47 | -2.72 | -2.85 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 6.83 | 6.95 | 7.25 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -5.26 | -5.34 | -5.53 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.44 | 10.53 | 10.50 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 19.42 | 19.53 | 19.63 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -7.89 | -8.69 | -8.82 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 9.46 | 9.46 | 9.48 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -9.48 | -11.25 | -14.01 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 11.46 | 11.49 | 12.73 | ||
| MD | 1.27 | 1.10 | 1.24 | |||||||||
| MAD | 5.95 | 6.28 | 6.72 | |||||||||
| RMSD | 7.38 | 7.70 | 8.15 | |||||||||