Density functional: B1LYP
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 | 1 | 2 | -1 | 1 | 0.39 | -2.42 | 0.20 | 0.57 |
| 2 | 1 | 3 | -1 | 1 | 1.74 | -1.04 | -0.15 | -0.08 |
| 3 | 1 | 4 | -1 | 1 | 1.16 | -2.46 | 0.26 | 0.31 |
| 4 | 1 | 5 | -1 | 1 | 2.20 | 0.44 | 0.21 | -0.24 |
| 5 | 1 | 6 | -1 | 1 | 2.20 | -1.00 | -0.35 | 0.10 |
| 6 | 1 | 7 | -1 | 1 | 2.68 | 0.17 | -0.36 | -0.40 |
| 7 | 1 | 8 | -1 | 1 | 2.92 | 0.03 | 0.01 | -0.48 |
| 8 | 1 | 9 | -1 | 1 | 2.23 | -2.74 | 0.09 | 0.09 |
| 9 | 1 | 10 | -1 | 1 | 2.84 | -0.51 | -0.03 | -0.26 |
| 10 | 1 | 11 | -1 | 1 | 4.24 | 0.18 | 0.11 | -0.34 |
| 11 | 1 | 12 | -1 | 1 | 4.45 | 0.31 | 0.05 | -0.39 |
| 12 | 1 | 13 | -1 | 1 | 3.60 | -2.56 | 0.17 | 0.23 |
| 13 | 1 | 14 | -1 | 1 | 2.25 | -3.76 | 0.14 | 0.38 |
| 14 | 1 | 15 | -1 | 1 | 3.74 | -2.59 | 0.17 | 0.24 |
| 15 | 1 | 16 | -1 | 1 | 5.00 | -1.19 | -0.45 | 0.01 |
| 16 | 1 | 17 | -1 | 1 | 5.11 | 0.27 | -0.41 | -0.45 |
| 17 | 1 | 18 | -1 | 1 | 3.18 | -3.40 | 0.04 | 0.32 |
| 18 | 1 | 19 | -1 | 1 | 3.83 | -0.90 | -0.28 | -0.54 |
| 19 | 1 | 20 | -1 | 1 | 3.80 | -2.49 | 0.03 | 0.12 |
| 20 | 1 | 21 | -1 | 1 | 3.11 | -4.07 | -0.05 | 0.16 |
| 21 | 1 | 22 | -1 | 1 | 5.27 | -0.70 | -0.17 | -0.37 |
| 22 | 1 | 23 | -1 | 1 | 5.31 | -0.63 | -0.13 | -0.33 |
| 23 | 1 | 24 | -1 | 1 | 4.50 | -3.89 | 0.05 | 0.32 |
| 24 | 1 | 25 | -1 | 1 | 3.85 | -3.66 | 0.04 | 0.27 |
| 25 | 1 | 26 | -1 | 1 | 4.55 | -3.89 | 0.03 | 0.30 |
| 26 | 1 | 27 | -1 | 1 | 4.76 | -2.80 | -0.15 | -0.09 |
| 27 | 1 | 28 | -1 | 1 | 4.37 | -2.80 | -0.26 | 0.02 |
| 28 | 1 | 29 | -1 | 1 | 5.27 | -3.47 | 0.14 | 0.43 |
| 29 | 1 | 30 | -1 | 1 | 5.67 | -0.60 | -0.43 | -0.68 |
| 30 | 1 | 31 | -1 | 1 | 4.86 | -3.54 | -0.17 | 0.09 |
| 31 | 1 | 32 | -1 | 1 | 6.24 | -2.64 | -0.08 | 0.04 |
| 32 | 1 | 33 | -1 | 1 | 6.26 | -2.61 | -0.06 | 0.07 |
| 33 | 1 | 34 | -1 | 1 | 5.85 | -2.12 | -0.35 | -0.19 |
| 34 | 1 | 35 | -1 | 1 | 5.37 | -3.23 | -0.06 | 0.27 |
| 35 | 1 | 36 | -1 | 1 | 5.53 | -3.41 | -0.40 | -0.15 |
| 36 | 1 | 37 | -1 | 1 | 7.53 | -0.58 | -0.30 | -0.48 |
| 37 | 1 | 38 | -1 | 1 | 5.88 | -3.88 | -0.36 | -0.14 |
| 38 | 1 | 39 | -1 | 1 | 5.58 | -3.65 | -0.06 | 0.25 |
| 39 | 1 | 40 | -1 | 1 | 6.98 | -3.24 | -0.34 | -0.03 |
| 40 | 1 | 41 | -1 | 1 | 7.07 | -3.21 | -0.33 | -0.02 |
| 41 | 1 | 42 | -1 | 1 | 6.39 | -3.50 | -0.24 | 0.07 |
| 42 | 1 | 43 | -1 | 1 | 7.32 | -3.69 | -0.26 | 0.02 |
| 43 | 1 | 44 | -1 | 1 | 7.39 | -3.72 | -0.30 | -0.02 |
| 44 | 1 | 45 | -1 | 1 | 6.18 | -4.06 | -0.05 | 0.31 |
| 45 | 1 | 46 | -1 | 1 | 7.82 | -3.28 | -0.11 | 0.26 |
| 46 | 1 | 47 | -1 | 1 | 7.89 | -3.29 | -0.13 | 0.24 |
| 47 | 1 | 48 | -1 | 1 | 6.74 | -3.94 | -0.23 | 0.04 |
| 48 | 1 | 49 | -1 | 1 | 8.19 | -3.76 | -0.15 | 0.18 |
| 49 | 1 | 50 | -1 | 1 | 8.20 | -3.75 | -0.14 | 0.19 |
| 50 | 1 | 51 | -1 | 1 | 7.28 | -4.32 | -0.22 | 0.12 |
| 51 | 1 | 52 | -1 | 1 | 8.75 | -4.14 | -0.13 | 0.27 |
| MD | -2.47 | -0.12 | 0.01 | |||||
| MAD | 2.52 | 0.19 | 0.23 | |||||
| RMSD | 2.86 | 0.22 | 0.28 | |||||