Density functional: MPW1KCIS
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 | -1.36 | 0.78 | 2.01 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.02 | -0.68 | -0.87 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 5.27 | 6.56 | 7.38 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.79 | 2.50 | 7.75 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.07 | -6.21 | -6.54 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.03 | 1.18 | 2.70 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.78 | -5.58 | -6.08 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -3.26 | -4.04 | -4.47 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.14 | -0.13 | 1.59 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 1.52 | 0.76 | -2.00 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 7.76 | 9.19 | 12.55 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -1.32 | -1.88 | -2.00 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.96 | -4.98 | -6.74 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -3.46 | -4.26 | -4.85 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -11.39 | -11.45 | -12.06 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 3.33 | 2.02 | 3.08 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.32 | -3.72 | -4.32 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -5.70 | -5.52 | -4.73 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -9.59 | -9.72 | -10.32 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.87 | 3.03 | 3.03 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 10.61 | 10.79 | 11.14 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -6.79 | -8.08 | -9.05 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.33 | 1.34 | 1.38 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -7.66 | -10.43 | -17.71 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.59 | 6.63 | 8.79 | ||
| MD | -0.99 | -1.28 | -1.21 | |||||||||
| MAD | 4.36 | 4.86 | 6.12 | |||||||||
| RMSD | 5.40 | 5.96 | 7.41 | |||||||||