Density functional: TPSSh
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 | B1 | B2 | -1 | 1 | 0.15 | 0.00 | -0.16 | -0.11 |
| 2 | B1 | B3 | -1 | 1 | 0.30 | 0.58 | 0.34 | 0.46 |
| 3 | B1 | B4 | -1 | 1 | 1.31 | 0.42 | 0.10 | 0.25 |
| 4 | B1 | B5 | -1 | 1 | 1.44 | 0.42 | 0.17 | 0.25 |
| 5 | B1 | B6 | -1 | 1 | 1.72 | 0.38 | 0.05 | 0.11 |
| 6 | B1 | B7 | -1 | 1 | 2.07 | 0.06 | -0.17 | -0.01 |
| 7 | B1 | B8 | -1 | 1 | 1.77 | -0.13 | 0.44 | 0.51 |
| 8 | B1 | B9 | -1 | 1 | 2.25 | -0.41 | -0.03 | 0.08 |
| 9 | B1 | B10 | -1 | 1 | 2.03 | -0.27 | 0.21 | 0.30 |
| 10 | B1 | B11 | -1 | 1 | 2.10 | 0.40 | 0.39 | 0.49 |
| 11 | B1 | B12 | -1 | 1 | 2.00 | 0.58 | 0.68 | 0.75 |
| 12 | B1 | B13 | -1 | 1 | 2.15 | -0.28 | 0.18 | 0.26 |
| 13 | B1 | B14 | -1 | 1 | 2.22 | -0.40 | -0.03 | 0.07 |
| 14 | B1 | B15 | -1 | 1 | 2.42 | 0.28 | 0.20 | 0.31 |
| 15 | B1 | B16 | -1 | 1 | 2.23 | -0.42 | 0.22 | 0.26 |
| 16 | B1 | B17 | -1 | 1 | 2.25 | -0.22 | 0.21 | 0.30 |
| 17 | B1 | B18 | -1 | 1 | 2.58 | -0.58 | -0.02 | 0.03 |
| 18 | B1 | B19 | -1 | 1 | 2.59 | -0.39 | -0.05 | 0.06 |
| 19 | B1 | B20 | -1 | 1 | 2.63 | -0.37 | -0.06 | 0.04 |
| 20 | B1 | B21 | -1 | 1 | 2.48 | -0.44 | 0.14 | 0.18 |
| 21 | B1 | B22 | -1 | 1 | 2.74 | -0.61 | -0.05 | -0.00 |
| 22 | B1 | B23 | -1 | 1 | 2.55 | -0.45 | 0.20 | 0.23 |
| 23 | B1 | B24 | -1 | 1 | 2.53 | -0.21 | 0.37 | 0.43 |
| 24 | B1 | B25 | -1 | 1 | 2.72 | -0.74 | -0.02 | -0.01 |
| 25 | B1 | B26 | -1 | 1 | 2.69 | -0.52 | -0.02 | 0.04 |
| 26 | B1 | B27 | -1 | 1 | 2.49 | -0.55 | 0.32 | 0.31 |
| 27 | B1 | B28 | -1 | 1 | 2.72 | -0.27 | 0.17 | 0.24 |
| 28 | B1 | B29 | -1 | 1 | 2.83 | -0.38 | -0.09 | 0.00 |
| 29 | B1 | B30 | -1 | 1 | 2.85 | -0.39 | -0.06 | 0.04 |
| 30 | B1 | B31 | -1 | 1 | 2.85 | -0.39 | -0.06 | 0.04 |
| 31 | B1 | B32 | -1 | 1 | 2.52 | -0.37 | 0.36 | 0.38 |
| 32 | B1 | B33 | -1 | 1 | 2.63 | -0.63 | 0.16 | 0.16 |
| 33 | B1 | B34 | -1 | 1 | 3.10 | 0.20 | 0.06 | 0.20 |
| 34 | B1 | B35 | -1 | 1 | 2.72 | -0.55 | -0.04 | 0.01 |
| 35 | B1 | B36 | -1 | 1 | 2.83 | 0.32 | 0.25 | 0.36 |
| 36 | B1 | B37 | -1 | 1 | 2.79 | -0.76 | -0.03 | -0.02 |
| 37 | B1 | B38 | -1 | 1 | 2.79 | -0.53 | 0.11 | 0.14 |
| 38 | B1 | B39 | -1 | 1 | 3.06 | -0.21 | 0.03 | 0.07 |
| 39 | B1 | B40 | -1 | 1 | 3.10 | -0.05 | 0.32 | 0.38 |
| 40 | B1 | B41 | -1 | 1 | 3.30 | -0.13 | 0.09 | 0.18 |
| 41 | B1 | B42 | -1 | 1 | 3.15 | 0.09 | 0.39 | 0.44 |
| 42 | B1 | B43 | -1 | 1 | 3.29 | -0.20 | 0.10 | 0.18 |
| 43 | B1 | B44 | -1 | 1 | 3.59 | -0.32 | -0.14 | -0.03 |
| 44 | B1 | B45 | -1 | 1 | 3.18 | -0.05 | 0.22 | 0.26 |
| 45 | B1 | B46 | -1 | 1 | 3.18 | -0.05 | 0.22 | 0.26 |
| 46 | B1 | B47 | -1 | 1 | 3.37 | -0.21 | -0.05 | 0.00 |
| 47 | B1 | B48 | -1 | 1 | 3.45 | 0.16 | -0.09 | 0.06 |
| 48 | B1 | B49 | -1 | 1 | 3.33 | -0.10 | 0.12 | 0.16 |
| 49 | B1 | B50 | -1 | 1 | 3.33 | -0.10 | 0.12 | 0.16 |
| 50 | B1 | B51 | -1 | 1 | 3.37 | -0.20 | 0.03 | 0.06 |
| 51 | B1 | B52 | -1 | 1 | 3.61 | -0.32 | -0.15 | -0.05 |
| 52 | B1 | B53 | -1 | 1 | 3.42 | -0.21 | 0.14 | 0.20 |
| 53 | B1 | B54 | -1 | 1 | 3.15 | 0.08 | 0.46 | 0.47 |
| 54 | B1 | B55 | -1 | 1 | 3.31 | -0.41 | 0.14 | 0.12 |
| 55 | B1 | B56 | -1 | 1 | 3.45 | -0.51 | -0.03 | -0.04 |
| 56 | B1 | B57 | -1 | 1 | 3.32 | -0.33 | 0.30 | 0.26 |
| 57 | B1 | B58 | -1 | 1 | 3.57 | -0.53 | -0.04 | -0.06 |
| 58 | B1 | B59 | -1 | 1 | 3.52 | -0.03 | 0.20 | 0.27 |
| 59 | B1 | B60 | -1 | 1 | 3.50 | -0.43 | 0.12 | 0.10 |
| 60 | B1 | B61 | -1 | 1 | 3.65 | -0.54 | -0.06 | -0.07 |
| 61 | B1 | B62 | -1 | 1 | 3.78 | -0.20 | -0.08 | -0.01 |
| 62 | B1 | B63 | -1 | 1 | 4.15 | -0.16 | 0.08 | 0.15 |
| 63 | B1 | B64 | -1 | 1 | 4.31 | -0.30 | -0.13 | -0.04 |
| 64 | B1 | B65 | -1 | 1 | 4.70 | -0.43 | -0.28 | -0.24 |
| MD | -0.21 | 0.10 | 0.16 | |||||
| MAD | 0.33 | 0.16 | 0.18 | |||||
| RMSD | 0.38 | 0.21 | 0.24 | |||||