Density functional: mPW1PW91
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 | -0.11 | 1.58 | 2.00 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.16 | -1.60 | -1.73 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 5.79 | 6.74 | 7.08 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.20 | 0.76 | 2.07 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.24 | -6.33 | -6.48 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.55 | -0.49 | 0.14 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -6.35 | -7.71 | -7.88 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.23 | -6.80 | -7.02 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.50 | -0.50 | -0.00 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.93 | -2.42 | -2.09 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.52 | 11.45 | 11.41 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -2.30 | -2.68 | -2.79 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -6.30 | -7.76 | -8.59 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -8.24 | -8.78 | -9.16 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -9.82 | -9.86 | -10.35 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.28 | 1.43 | 1.51 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.80 | -5.08 | -5.48 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -5.17 | -5.05 | -4.90 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -8.37 | -8.46 | -8.93 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.84 | 2.94 | 2.93 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 8.55 | 8.67 | 8.84 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -7.68 | -8.62 | -9.09 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.37 | 1.37 | 1.39 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -14.78 | -17.03 | -20.73 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.31 | 6.33 | 6.76 | ||
| MD | -2.11 | -2.32 | -2.44 | |||||||||
| MAD | 5.14 | 5.62 | 5.97 | |||||||||
| RMSD | 6.33 | 6.90 | 7.50 | |||||||||