Density functional: TPSS0
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 | -4.18 | -0.75 | -1.30 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.88 | -1.27 | -1.77 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.80 | 0.50 | 0.23 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.45 | -0.69 | -1.17 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.46 | 0.08 | 0.07 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.69 | -1.20 | -1.73 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.18 | -0.39 | -0.41 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.69 | 0.18 | -0.20 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.26 | -0.21 | -0.28 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.44 | -0.82 | -1.34 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.58 | 0.31 | 0.72 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.78 | 0.65 | 0.63 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.67 | 0.26 | 0.64 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.36 | -0.41 | -0.45 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.50 | 0.19 | 0.76 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.10 | 0.56 | 0.70 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.83 | 0.24 | 0.79 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.27 | -0.32 | -0.26 |
| MD | -0.51 | -0.17 | -0.24 | |||||
| MAD | 3.45 | 0.50 | 0.75 | |||||
| RMSD | 3.87 | 0.60 | 0.90 | |||||