Density functional: TPSS1KCIS
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 | 0.81 | 2.77 | 3.61 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 2.62 | 2.01 | 1.98 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.49 | 4.66 | 5.16 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.19 | -0.55 | 4.76 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -9.26 | -9.39 | -9.64 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.18 | 0.31 | 1.70 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.67 | -5.31 | -5.48 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.97 | -6.68 | -6.90 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.05 | -0.04 | 1.51 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.44 | -1.13 | -4.48 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 7.44 | 8.74 | 12.57 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.90 | 1.38 | 1.39 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -1.45 | -3.29 | -4.51 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -3.07 | -3.80 | -4.09 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 0.97 | 0.91 | 0.49 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.98 | 4.79 | 5.87 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -1.88 | -2.24 | -2.63 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 6.64 | 6.80 | 7.50 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -0.09 | -0.21 | -0.61 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 9.00 | 9.14 | 9.13 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 13.94 | 14.11 | 14.36 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -3.30 | -4.48 | -5.09 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 9.62 | 9.63 | 9.66 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -5.22 | -7.75 | -13.49 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 9.62 | 9.66 | 11.92 | ||
| MD | 1.46 | 1.20 | 1.39 | |||||||||
| MAD | 4.31 | 4.79 | 5.94 | |||||||||
| RMSD | 5.69 | 6.08 | 7.18 | |||||||||