Density functional: revTPSSh
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 | 99 | 444 | -1 | 1 | 0.02 | -3.63 | -0.55 | -0.89 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.57 | -1.13 | -1.46 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.22 | 0.59 | 0.52 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.08 | -0.65 | -0.91 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.78 | 0.33 | 0.48 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.42 | -1.10 | -1.46 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.97 | -0.23 | -0.26 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.94 | 0.49 | 0.24 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.54 | 0.17 | 0.24 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.01 | -0.67 | -1.08 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.49 | -0.26 | 0.03 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.60 | 0.59 | 0.54 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.59 | -0.32 | -0.03 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.53 | -0.59 | -0.66 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.44 | -0.41 | 0.12 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 1.92 | 0.51 | 0.64 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.82 | -0.29 | 0.24 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.32 | -0.40 | -0.34 |
| MD | -0.51 | -0.22 | -0.23 | |||||
| MAD | 2.94 | 0.52 | 0.56 | |||||
| RMSD | 3.25 | 0.58 | 0.71 | |||||