Density functional: B1P86
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 | 0.08 | 1.71 | 1.78 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.34 | -1.73 | -1.79 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 5.29 | 6.18 | 6.28 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.37 | 0.10 | 0.94 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -5.72 | -5.79 | -5.88 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.71 | -0.67 | -0.24 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -6.24 | -7.49 | -7.46 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.19 | -6.71 | -6.80 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.64 | -0.63 | -0.34 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.47 | -2.88 | -2.60 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.91 | 10.65 | 10.55 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -2.18 | -2.52 | -2.57 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -5.39 | -6.78 | -7.18 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -7.35 | -7.83 | -8.06 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -9.31 | -9.34 | -9.72 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.31 | 1.62 | 1.66 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.49 | -4.76 | -5.02 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -4.76 | -4.66 | -4.61 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -7.46 | -7.53 | -7.90 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.32 | 3.40 | 3.38 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 8.28 | 8.38 | 8.49 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -6.28 | -7.15 | -7.37 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.79 | 1.80 | 1.81 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -13.99 | -16.21 | -18.64 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.33 | 6.35 | 6.57 | ||
| MD | -1.90 | -2.10 | -2.19 | |||||||||
| MAD | 4.89 | 5.32 | 5.51 | |||||||||
| RMSD | 5.94 | 6.47 | 6.82 | |||||||||