Density functional: OLYP
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 | -2.35 | 2.65 | 5.03 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 6.46 | 3.96 | 3.06 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.42 | 5.57 | 7.02 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.86 | 1.95 | 3.34 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.31 | -10.99 | -11.16 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.81 | 2.04 | 2.92 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -0.20 | -5.45 | -7.12 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -1.43 | -4.20 | -5.64 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.48 | 0.57 | 1.56 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 3.06 | 3.20 | 5.20 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.77 | 11.22 | 9.26 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 5.84 | 3.83 | 2.88 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 1.56 | -4.02 | -7.44 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 6.94 | 5.05 | 2.11 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 3.18 | 2.40 | -0.97 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.32 | 1.00 | 2.27 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 1.44 | -0.44 | -2.55 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 10.68 | 10.91 | 10.38 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 4.65 | 3.15 | 0.42 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 9.63 | 10.26 | 9.92 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 19.22 | 20.12 | 20.44 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -0.47 | -5.45 | -6.70 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 7.87 | 7.91 | 8.01 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | 3.56 | -6.43 | -19.30 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 14.70 | 14.92 | 15.33 | ||
| MD | 4.19 | 2.95 | 1.93 | |||||||||
| MAD | 5.37 | 5.91 | 6.80 | |||||||||
| RMSD | 7.21 | 7.55 | 8.60 | |||||||||