Density functional: MN15L
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 99 | 444 | -1 | 1 | 0.02 | 7.42 | 7.42 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | 4.30 | 4.30 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | 4.93 | 4.93 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | 6.57 | 6.56 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | 4.15 | 4.14 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | 3.20 | 3.20 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | 0.80 | 0.80 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | 5.48 | 5.47 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | 3.99 | 3.99 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | 6.00 | 6.00 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | -5.03 | -5.03 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | -1.26 | -1.25 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | -5.56 | -5.55 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.72 | 0.72 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | -5.42 | -5.41 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | -2.15 | -2.15 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | -6.01 | -6.00 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.89 | 0.89 |
| MD | 1.28 | 1.28 | |||||
| MAD | 4.10 | 4.10 | |||||
| RMSD | 4.60 | 4.59 | |||||