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 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 0.59 | 3.44 | 3.92 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 3.46 | 2.72 | 2.49 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 4.74 | 6.36 | 6.83 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.49 | 2.27 | 3.89 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.70 | -10.85 | -11.06 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 2.05 | 2.13 | 2.98 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.42 | -5.66 | -5.92 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.04 | -4.99 | -5.34 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.96 | 0.97 | 1.59 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 1.71 | 0.89 | 1.82 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.48 | 9.89 | 9.35 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 2.61 | 1.95 | 1.76 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -1.72 | -4.30 | -5.38 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 2.87 | 1.93 | 1.35 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -2.09 | -2.16 | -3.02 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 6.90 | 5.58 | 5.56 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.76 | -1.26 | -1.90 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 8.69 | 8.88 | 9.00 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -1.12 | -1.27 | -2.11 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.24 | 10.41 | 10.38 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 18.91 | 19.09 | 19.36 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.89 | -6.50 | -7.17 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 9.60 | 9.60 | 9.64 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -4.76 | -8.53 | -14.06 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 12.44 | 12.48 | 12.92 | ||
| MD | 2.49 | 2.12 | 1.87 | |||||||||
| MAD | 5.17 | 5.76 | 6.35 | |||||||||
| RMSD | 6.82 | 7.28 | 7.81 | |||||||||