Density functional: MN12L
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | -1.91 | -1.60 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.67 | 0.62 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | -0.32 | -0.17 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.93 | -0.30 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -2.82 | -2.85 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.61 | -1.44 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.74 | -4.92 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.33 | -4.41 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 2.84 | 2.96 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -10.79 | -11.26 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 21.71 | 22.37 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.19 | 0.15 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.15 | -2.45 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.10 | -9.19 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -6.71 | -6.75 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | -2.15 | -2.23 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.57 | -0.63 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -3.88 | -3.81 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 1.49 | 1.45 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.15 | 3.16 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 4.53 | 4.56 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 2.57 | 2.41 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 6.74 | 6.75 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -8.28 | -9.17 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 59.47 | 59.71 | ||
| MD | 1.72 | 1.72 | |||||||||
| MAD | 6.55 | 6.61 | |||||||||
| RMSD | 13.41 | 13.54 | |||||||||