Density functional: HCTH
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 | -5.34 | -0.34 | -2.12 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.92 | -0.69 | -1.99 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -7.67 | -0.58 | -1.53 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -4.29 | -0.44 | -1.81 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -6.83 | -0.64 | -1.14 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.94 | -1.04 | -2.06 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -2.54 | -1.02 | -1.20 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -6.95 | -0.29 | -1.32 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -5.68 | -1.40 | -1.78 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -4.95 | -0.77 | -2.22 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 7.02 | 0.26 | 0.80 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.18 | 0.57 | 0.62 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 8.64 | 1.51 | 1.91 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.90 | -0.61 | -0.65 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 7.13 | -0.07 | 0.76 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.32 | 0.04 | 0.44 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 9.88 | 2.03 | 2.81 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.81 | -0.65 | -0.46 |
| MD | -0.81 | -0.23 | -0.61 | |||||
| MAD | 4.94 | 0.72 | 1.43 | |||||
| RMSD | 5.60 | 0.88 | 1.58 | |||||