Density functional: PBE1KCIS
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 | -1.31 | 0.35 | 0.68 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.73 | -2.25 | -2.18 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 6.32 | 7.32 | 7.49 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.77 | 2.31 | 5.61 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -5.12 | -5.23 | -5.38 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.27 | 0.39 | 1.30 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.35 | -6.75 | -6.63 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.36 | -4.97 | -5.01 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.43 | -0.42 | 0.55 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 0.63 | 0.04 | -1.70 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.98 | 10.10 | 12.16 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -3.18 | -3.63 | -3.55 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -5.49 | -7.06 | -7.63 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -7.25 | -7.88 | -7.97 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -14.44 | -14.49 | -14.78 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.58 | 0.56 | 1.34 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.92 | -5.23 | -5.45 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -9.98 | -9.84 | -9.44 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -12.67 | -12.77 | -13.04 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 1.03 | 1.15 | 1.11 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 8.33 | 8.48 | 8.62 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -9.10 | -10.10 | -10.34 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -0.98 | -0.98 | -0.96 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -12.37 | -14.50 | -18.16 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.89 | 5.93 | 7.36 | ||
| MD | -2.55 | -2.78 | -2.64 | |||||||||
| MAD | 5.34 | 5.71 | 6.34 | |||||||||
| RMSD | 6.73 | 7.23 | 7.88 | |||||||||