Density functional: revTPSS
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 | -4.02 | -0.85 | -1.27 |
| 2 | 99 | 357 | -1 | 1 | 1.01 | -2.79 | -1.31 | -1.73 |
| 3 | 99 | 366 | -1 | 1 | 0.70 | -4.32 | 0.62 | 0.49 |
| 4 | 99 | 215 | -1 | 1 | 0.85 | -3.45 | -0.96 | -1.27 |
| 5 | 99 | 300 | -1 | 1 | 0.78 | -3.86 | 0.37 | 0.45 |
| 6 | 99 | 114 | -1 | 1 | 1.92 | -2.59 | -1.26 | -1.67 |
| 7 | 99 | 412 | -1 | 1 | 2.18 | -1.10 | -0.31 | -0.38 |
| 8 | 99 | 691 | -1 | 1 | 1.61 | -4.05 | 0.50 | 0.23 |
| 9 | 99 | 470 | -1 | 1 | 1.89 | -2.62 | 0.17 | 0.19 |
| 10 | 99 | 224 | -1 | 1 | 2.07 | -3.40 | -0.96 | -1.43 |
| 11 | GLY_ab | GLY_aR | -1 | 1 | 1.07 | 4.33 | -0.54 | -0.30 |
| 12 | GLY_ab | GLY_pII | -1 | 1 | 1.23 | 1.71 | 0.67 | 0.64 |
| 13 | GLY_ab | GLY_aL | -1 | 1 | 2.44 | 4.42 | -0.62 | -0.35 |
| 14 | GLY_ab | GLY_b | -1 | 1 | 2.14 | -0.78 | -0.81 | -0.88 |
| 15 | SER_ab | SER_aR | -1 | 1 | 1.47 | 4.35 | -0.65 | -0.17 |
| 16 | SER_ab | SER_pII | -1 | 1 | 2.80 | 2.09 | 0.63 | 0.77 |
| 17 | SER_ab | SER_aL | -1 | 1 | 2.27 | 4.79 | -0.50 | 0.05 |
| 18 | SER_ab | SER_b | -1 | 1 | 2.74 | -0.46 | -0.54 | -0.47 |
| MD | -0.65 | -0.35 | -0.40 | |||||
| MAD | 3.06 | 0.68 | 0.71 | |||||
| RMSD | 3.34 | 0.74 | 0.88 | |||||