Density functional: N12SX
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 | -3.34 | -0.89 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.29 | -1.26 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -3.37 | 0.96 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -2.70 | -0.77 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.06 | 0.78 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.09 | -1.21 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -0.67 | -0.07 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -3.05 | 0.73 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.56 | -0.16 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -2.62 | -1.00 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 5.04 | 1.04 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 2.52 | 1.62 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 5.29 | 1.22 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | 0.01 | -0.18 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.92 | 1.07 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.64 | 1.53 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 5.27 | 1.29 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | 0.15 | 0.04 |
| MD | 0.01 | 0.26 | |||||
| MAD | 2.86 | 0.88 | |||||
| RMSD | 3.25 | 1.00 | |||||