Density functional: RPBE
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 | 0.18 | 3.05 | 6.65 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 5.01 | 3.71 | 2.54 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 2.58 | 4.83 | 7.44 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.57 | 2.20 | 7.92 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -9.69 | -10.04 | -10.73 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 2.66 | 2.80 | 4.72 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -1.14 | -4.06 | -6.51 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.63 | -4.05 | -5.91 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 1.72 | 1.75 | 4.57 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 2.96 | 2.90 | -0.08 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.78 | 9.46 | 14.16 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 4.63 | 3.50 | 2.67 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 1.04 | -2.23 | -7.01 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 4.95 | 3.69 | 0.85 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 2.17 | 1.90 | -0.33 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 7.15 | 4.66 | 6.94 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.50 | -0.35 | -2.42 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 10.21 | 10.45 | 11.71 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 2.85 | 2.31 | 0.24 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 11.15 | 11.51 | 11.49 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 18.59 | 19.05 | 19.81 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -0.51 | -3.22 | -5.71 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 11.40 | 11.41 | 11.53 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 1.36 | -3.69 | -19.39 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 16.26 | 16.34 | 18.12 | ||
| MD | 4.15 | 3.51 | 2.93 | |||||||||
| MAD | 5.27 | 5.73 | 7.58 | |||||||||
| RMSD | 7.25 | 7.43 | 9.48 | |||||||||