Density functional: MN15L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 0.39 | 1.72 | 1.72 |
| 2 | 1 | 3 | -1 | 1 | 1.74 | 0.60 | 0.60 |
| 3 | 1 | 4 | -1 | 1 | 1.16 | 1.90 | 1.90 |
| 4 | 1 | 5 | -1 | 1 | 2.20 | -0.80 | -0.80 |
| 5 | 1 | 6 | -1 | 1 | 2.20 | 0.76 | 0.75 |
| 6 | 1 | 7 | -1 | 1 | 2.68 | -0.10 | -0.10 |
| 7 | 1 | 8 | -1 | 1 | 2.92 | -0.64 | -0.64 |
| 8 | 1 | 9 | -1 | 1 | 2.23 | 1.86 | 1.86 |
| 9 | 1 | 10 | -1 | 1 | 2.84 | 0.33 | 0.33 |
| 10 | 1 | 11 | -1 | 1 | 4.24 | 0.20 | 0.20 |
| 11 | 1 | 12 | -1 | 1 | 4.45 | -0.42 | -0.42 |
| 12 | 1 | 13 | -1 | 1 | 3.60 | 2.84 | 2.83 |
| 13 | 1 | 14 | -1 | 1 | 2.25 | 2.31 | 2.30 |
| 14 | 1 | 15 | -1 | 1 | 3.74 | 2.85 | 2.84 |
| 15 | 1 | 16 | -1 | 1 | 5.00 | 1.53 | 1.53 |
| 16 | 1 | 17 | -1 | 1 | 5.11 | 0.85 | 0.85 |
| 17 | 1 | 18 | -1 | 1 | 3.18 | 1.55 | 1.54 |
| 18 | 1 | 19 | -1 | 1 | 3.83 | 0.20 | 0.20 |
| 19 | 1 | 20 | -1 | 1 | 3.80 | 1.44 | 1.43 |
| 20 | 1 | 21 | -1 | 1 | 3.11 | 2.28 | 2.28 |
| 21 | 1 | 22 | -1 | 1 | 5.27 | 1.29 | 1.29 |
| 22 | 1 | 23 | -1 | 1 | 5.31 | 1.28 | 1.28 |
| 23 | 1 | 24 | -1 | 1 | 4.50 | 3.19 | 3.18 |
| 24 | 1 | 25 | -1 | 1 | 3.85 | 1.88 | 1.87 |
| 25 | 1 | 26 | -1 | 1 | 4.55 | 3.28 | 3.27 |
| 26 | 1 | 27 | -1 | 1 | 4.76 | 1.41 | 1.41 |
| 27 | 1 | 28 | -1 | 1 | 4.37 | 0.90 | 0.90 |
| 28 | 1 | 29 | -1 | 1 | 5.27 | 2.88 | 2.88 |
| 29 | 1 | 30 | -1 | 1 | 5.67 | -0.20 | -0.20 |
| 30 | 1 | 31 | -1 | 1 | 4.86 | 1.78 | 1.77 |
| 31 | 1 | 32 | -1 | 1 | 6.24 | 2.39 | 2.39 |
| 32 | 1 | 33 | -1 | 1 | 6.26 | 2.38 | 2.38 |
| 33 | 1 | 34 | -1 | 1 | 5.85 | 0.80 | 0.80 |
| 34 | 1 | 35 | -1 | 1 | 5.37 | 1.22 | 1.21 |
| 35 | 1 | 36 | -1 | 1 | 5.53 | 0.96 | 0.95 |
| 36 | 1 | 37 | -1 | 1 | 7.53 | 0.91 | 0.91 |
| 37 | 1 | 38 | -1 | 1 | 5.88 | 1.72 | 1.71 |
| 38 | 1 | 39 | -1 | 1 | 5.58 | 1.49 | 1.49 |
| 39 | 1 | 40 | -1 | 1 | 6.98 | 2.02 | 2.01 |
| 40 | 1 | 41 | -1 | 1 | 7.07 | 1.97 | 1.96 |
| 41 | 1 | 42 | -1 | 1 | 6.39 | 1.16 | 1.16 |
| 42 | 1 | 43 | -1 | 1 | 7.32 | 2.68 | 2.68 |
| 43 | 1 | 44 | -1 | 1 | 7.39 | 2.74 | 2.73 |
| 44 | 1 | 45 | -1 | 1 | 6.18 | 1.53 | 1.52 |
| 45 | 1 | 46 | -1 | 1 | 7.82 | 2.22 | 2.21 |
| 46 | 1 | 47 | -1 | 1 | 7.89 | 2.14 | 2.14 |
| 47 | 1 | 48 | -1 | 1 | 6.74 | 1.41 | 1.41 |
| 48 | 1 | 49 | -1 | 1 | 8.19 | 2.45 | 2.44 |
| 49 | 1 | 50 | -1 | 1 | 8.20 | 2.48 | 2.48 |
| 50 | 1 | 51 | -1 | 1 | 7.28 | 1.48 | 1.48 |
| 51 | 1 | 52 | -1 | 1 | 8.75 | 2.47 | 2.46 |
| MD | 1.52 | 1.52 | |||||
| MAD | 1.61 | 1.60 | |||||
| RMSD | 1.81 | 1.81 | |||||