Density functional: MPWB1K
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 | -3.02 | -2.01 | -2.14 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.76 | -2.07 | -1.96 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.76 | 4.36 | 4.25 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.51 | -0.16 | 0.65 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.62 | -3.68 | -3.71 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -2.34 | -2.28 | -1.98 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.95 | -6.80 | -6.53 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -6.00 | -6.37 | -6.29 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -2.63 | -2.63 | -2.36 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -4.50 | -4.85 | -4.97 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.84 | 12.50 | 12.73 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -2.98 | -3.24 | -3.15 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -7.68 | -8.63 | -8.59 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -9.81 | -10.18 | -10.13 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -7.98 | -8.01 | -8.14 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 0.06 | -0.54 | -0.21 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.48 | -4.66 | -4.71 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -8.94 | -8.85 | -8.78 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -6.64 | -6.70 | -6.81 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | -0.71 | -0.63 | -0.67 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 2.37 | 2.45 | 2.48 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -9.31 | -9.91 | -9.84 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -3.69 | -3.69 | -3.68 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -14.73 | -16.05 | -17.23 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 2.17 | 2.19 | 2.52 | ||
| MD | -3.48 | -3.62 | -3.57 | |||||||||
| MAD | 5.10 | 5.34 | 5.38 | |||||||||
| RMSD | 6.27 | 6.63 | 6.75 | |||||||||