Density functional: TPSS
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 | 3.55 | 5.21 | 5.57 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 4.46 | 4.06 | 3.86 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.42 | 4.33 | 4.68 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.86 | -1.38 | -0.50 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -12.66 | -12.73 | -12.87 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.82 | 0.86 | 1.32 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.26 | -5.53 | -5.80 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.51 | -8.04 | -8.31 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.78 | 0.78 | 1.12 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.44 | -0.86 | -0.37 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 7.64 | 8.38 | 8.09 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 4.15 | 3.80 | 3.62 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -0.89 | -2.31 | -3.10 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 0.32 | -0.17 | -0.61 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 6.59 | 6.56 | 6.00 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 9.02 | 8.32 | 8.22 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.64 | -0.91 | -1.35 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 17.43 | 17.52 | 17.57 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 5.00 | 4.93 | 4.38 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 15.11 | 15.20 | 15.19 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 20.44 | 20.53 | 20.70 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -2.19 | -3.07 | -3.58 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 16.70 | 16.70 | 16.72 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -4.00 | -6.27 | -9.59 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 14.40 | 14.42 | 14.66 | ||
| MD | 3.81 | 3.61 | 3.43 | |||||||||
| MAD | 6.57 | 6.92 | 7.11 | |||||||||
| RMSD | 8.87 | 9.05 | 9.21 | |||||||||