Density functional: TPSS
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 | -5.48 | -1.72 | -2.36 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.59 | -1.88 | -2.38 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.31 | 0.46 | 0.11 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.65 | -1.58 | -2.18 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.88 | 0.06 | -0.02 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.27 | -1.67 | -2.22 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.61 | -0.78 | -0.80 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.27 | 0.02 | -0.44 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.69 | -0.36 | -0.52 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.69 | -1.77 | -2.46 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.49 | -0.27 | 0.32 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.22 | 0.96 | 1.02 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.66 | -0.23 | 0.33 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.92 | -0.93 | -1.04 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.63 | -0.14 | 0.59 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.65 | 0.97 | 1.17 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.14 | 0.10 | 0.84 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.63 | -0.62 | -0.64 |
| MD | -0.90 | -0.52 | -0.59 | |||||
| MAD | 3.99 | 0.81 | 1.08 | |||||
| RMSD | 4.33 | 1.03 | 1.36 | |||||