Density functional: MN12L
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 5.23 | 5.95 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | 2.25 | 2.55 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 3.71 | 5.28 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 4.35 | 4.86 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 3.05 | 4.40 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | 1.43 | 1.69 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | 1.30 | 1.45 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 3.73 | 5.03 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 2.85 | 3.50 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 4.34 | 4.73 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -1.56 | -3.05 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 0.46 | 0.19 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -2.78 | -4.25 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.77 | 0.65 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -2.07 | -3.53 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 0.09 | -0.26 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -3.71 | -5.14 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.85 | 0.74 |
| MD | 1.35 | 1.38 | |||||
| MAD | 2.47 | 3.18 | |||||
| RMSD | 2.87 | 3.69 | |||||