Density functional: PBE
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 | 4.21 | 4.65 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.73 | 0.48 | 0.23 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.76 | 8.37 | 8.77 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.91 | 2.25 | 2.87 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.94 | -10.99 | -11.10 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.76 | 1.78 | 2.10 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -6.69 | -7.56 | -7.94 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.42 | -6.77 | -7.08 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.81 | 0.81 | 1.06 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 2.13 | 1.87 | 2.25 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.61 | 9.09 | 8.84 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.21 | -0.01 | -0.23 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -5.08 | -6.02 | -6.85 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.70 | -1.01 | -1.46 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -7.03 | -7.05 | -7.54 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 6.04 | 5.60 | 5.43 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.90 | -3.08 | -3.49 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 6.54 | 6.61 | 6.62 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -5.83 | -5.88 | -6.37 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.44 | 10.50 | 10.50 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 19.43 | 19.50 | 19.64 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -8.80 | -9.39 | -9.93 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 9.25 | 9.25 | 9.27 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -11.42 | -13.02 | -15.84 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 12.69 | 12.70 | 12.87 | ||
| MD | 1.02 | 0.89 | 0.69 | |||||||||
| MAD | 6.29 | 6.55 | 6.92 | |||||||||
| RMSD | 7.75 | 8.02 | 8.39 | |||||||||