Density functional: mPWPW91
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 | 2.23 | 4.24 | 4.89 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 2.05 | 1.48 | 1.29 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 6.03 | 7.19 | 7.71 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.36 | 2.04 | 3.70 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.59 | -10.71 | -10.91 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.94 | 2.03 | 2.82 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.88 | -6.54 | -6.85 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.15 | -5.85 | -6.18 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.64 | 0.66 | 1.33 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 1.99 | 1.34 | 1.87 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 7.35 | 8.57 | 8.35 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.50 | 1.01 | 0.85 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.37 | -4.17 | -5.32 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 1.33 | 0.64 | 0.11 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -4.53 | -4.58 | -5.23 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 6.93 | 5.82 | 5.98 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -1.71 | -2.06 | -2.61 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 7.73 | 7.88 | 8.09 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -3.30 | -3.42 | -4.05 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.23 | 10.37 | 10.35 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 18.58 | 18.74 | 18.96 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.80 | -6.94 | -7.62 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 9.45 | 9.46 | 9.49 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -6.96 | -9.57 | -14.56 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 10.87 | 10.90 | 11.48 | ||
| MD | 1.80 | 1.54 | 1.36 | |||||||||
| MAD | 5.42 | 5.85 | 6.42 | |||||||||
| RMSD | 6.82 | 7.23 | 7.81 | |||||||||