Density functional: DSD-PBEB95
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | -1.78 | -0.92 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.48 | 1.26 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 0.74 | 1.27 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.84 | 0.21 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.20 | -3.30 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.70 | -0.36 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -0.85 | -1.45 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -1.34 | -1.65 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.18 | -0.87 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.78 | -1.18 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 3.88 | 4.59 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.35 | 0.17 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -1.75 | -2.70 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -1.93 | -2.29 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 0.33 | 0.15 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 0.42 | 0.23 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.31 | -0.57 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 0.34 | 0.52 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -0.01 | -0.22 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 0.71 | 0.75 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 4.43 | 4.55 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.20 | -4.77 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 0.20 | 0.21 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -1.55 | -4.03 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 3.99 | 4.29 | ||
| MD | -0.14 | -0.24 | |||||||||
| MAD | 1.49 | 1.70 | |||||||||
| RMSD | 2.00 | 2.33 | |||||||||