Density functional: MPW1B95
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 | -2.28 | -1.19 | -1.38 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.07 | -0.39 | -0.27 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.67 | 4.31 | 4.17 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.07 | 0.45 | 1.13 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -5.51 | -5.58 | -5.60 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.10 | -1.03 | -0.75 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.87 | -5.77 | -5.47 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.14 | -5.52 | -5.43 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.85 | -1.84 | -1.60 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.67 | -3.04 | -3.05 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.21 | 10.91 | 10.98 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -1.06 | -1.33 | -1.23 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -5.43 | -6.44 | -6.35 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -4.97 | -5.36 | -5.30 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -5.22 | -5.25 | -5.39 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.38 | 1.74 | 2.09 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.81 | -3.00 | -3.05 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -2.86 | -2.77 | -2.71 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -4.05 | -4.12 | -4.24 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.49 | 2.57 | 2.53 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 7.05 | 7.14 | 7.16 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -8.23 | -8.87 | -8.77 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 0.34 | 0.34 | 0.35 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -10.50 | -11.91 | -13.01 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 4.78 | 4.80 | 5.08 | ||
| MD | -1.50 | -1.65 | -1.60 | |||||||||
| MAD | 3.98 | 4.23 | 4.28 | |||||||||
| RMSD | 4.87 | 5.24 | 5.34 | |||||||||