Density functional: mPWLYP
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 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 3.05 | 4.50 | 4.79 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 3.61 | 3.25 | 3.10 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.72 | 2.51 | 2.79 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.67 | -1.22 | -0.54 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -7.95 | -8.02 | -8.12 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 2.08 | 2.12 | 2.49 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -0.73 | -1.86 | -2.04 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.21 | -2.67 | -2.88 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.67 | -0.66 | -0.40 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 2.54 | 2.16 | 2.58 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | -0.25 | 0.45 | 0.15 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 4.69 | 4.39 | 4.24 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 8.54 | 7.33 | 6.66 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 8.06 | 7.63 | 7.28 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 1.60 | 1.57 | 1.10 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 9.96 | 9.31 | 9.29 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 1.77 | 1.54 | 1.17 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 10.45 | 10.54 | 10.56 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 3.63 | 3.56 | 3.10 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 11.36 | 11.44 | 11.42 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 15.12 | 15.21 | 15.34 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 5.83 | 5.06 | 4.65 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 11.62 | 11.62 | 11.64 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 9.07 | 7.11 | 4.32 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.83 | 5.85 | 6.03 | ||
| MD | 4.28 | 4.11 | 3.95 | |||||||||
| MAD | 5.36 | 5.26 | 5.07 | |||||||||
| RMSD | 6.75 | 6.57 | 6.44 | |||||||||