Density functional: PBE0
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 | 0.47 | 1.66 | 1.87 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -2.16 | -2.45 | -2.55 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.12 | 7.77 | 7.98 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.65 | 1.04 | 1.64 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.59 | -6.65 | -6.73 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.63 | -0.60 | -0.28 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -7.83 | -8.77 | -8.88 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.28 | -7.67 | -7.82 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.34 | -0.34 | -0.10 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.14 | -2.45 | -2.15 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.91 | 12.50 | 12.30 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -3.33 | -3.58 | -3.68 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -8.61 | -9.59 | -10.12 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.85 | -10.20 | -10.47 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -11.83 | -11.85 | -12.22 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.68 | 1.13 | 1.15 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -5.78 | -5.97 | -6.26 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -6.03 | -5.95 | -5.92 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -10.44 | -10.50 | -10.85 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.02 | 3.08 | 3.07 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 9.37 | 9.44 | 9.55 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -10.25 | -10.88 | -11.19 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.23 | 1.23 | 1.24 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -18.55 | -20.15 | -22.40 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 8.06 | 8.07 | 8.25 | ||
| MD | -2.73 | -2.87 | -2.98 | |||||||||
| MAD | 6.21 | 6.54 | 6.75 | |||||||||
| RMSD | 7.69 | 8.09 | 8.45 | |||||||||