Density functional: MPWKCIS1K
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 | -3.19 | -1.45 | -0.86 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -3.28 | -3.80 | -3.83 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 5.24 | 6.25 | 6.62 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.67 | 1.27 | 4.52 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -2.12 | -2.23 | -2.42 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.41 | -1.31 | -0.27 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.77 | -7.20 | -7.30 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.75 | -5.36 | -5.53 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.50 | -1.49 | -0.47 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.57 | -3.15 | -4.43 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.03 | 12.13 | 13.93 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -5.25 | -5.68 | -5.69 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -7.32 | -8.91 | -9.83 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -13.01 | -13.62 | -13.89 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -17.06 | -17.11 | -17.49 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | -1.27 | -2.27 | -1.73 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -6.62 | -6.93 | -7.26 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -18.31 | -18.17 | -17.73 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -14.93 | -15.04 | -15.40 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | -3.98 | -3.86 | -3.88 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 0.90 | 1.04 | 1.23 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -8.96 | -9.97 | -10.44 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -6.86 | -6.86 | -6.83 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -16.04 | -18.28 | -22.81 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 1.53 | 1.56 | 2.93 | ||
| MD | -4.99 | -5.22 | -5.15 | |||||||||
| MAD | 6.54 | 7.00 | 7.49 | |||||||||
| RMSD | 8.46 | 8.95 | 9.63 | |||||||||