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 | 99 | 444 | -1 | 1 | 0.02 | -4.94 | -1.38 | -1.87 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -3.29 | -1.63 | -2.08 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -5.12 | 0.38 | 0.23 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.16 | -1.27 | -1.72 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -4.72 | -0.00 | 0.07 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -3.03 | -1.48 | -1.97 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.44 | -0.62 | -0.65 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -5.04 | 0.01 | -0.30 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -3.53 | -0.36 | -0.43 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.18 | -1.44 | -2.01 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.55 | 0.09 | 0.49 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.04 | 0.86 | 0.88 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.70 | 0.09 | 0.50 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.68 | -0.72 | -0.83 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 5.60 | 0.10 | 0.69 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.42 | 0.82 | 0.98 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 6.04 | 0.26 | 0.90 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.48 | -0.51 | -0.52 |
| MD | -0.74 | -0.38 | -0.43 | |||||
| MAD | 3.78 | 0.67 | 0.95 | |||||
| RMSD | 4.15 | 0.86 | 1.15 | |||||