Density functional: revTPSS
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 | 5.72 | 7.22 | 7.54 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 7.25 | 6.84 | 6.70 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 2.89 | 3.74 | 4.04 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.91 | -2.40 | -1.73 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -16.68 | -16.77 | -16.87 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 0.12 | 0.18 | 0.55 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -5.92 | -7.14 | -7.32 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -9.94 | -10.45 | -10.67 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 1.19 | 1.20 | 1.49 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.39 | -0.85 | -0.30 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 8.77 | 9.63 | 9.13 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 7.32 | 6.97 | 6.83 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -3.22 | -4.53 | -5.22 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | 3.65 | 3.16 | 2.80 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 18.51 | 18.47 | 17.96 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 10.84 | 10.05 | 10.13 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.96 | 0.71 | 0.31 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 30.18 | 30.29 | 30.29 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 14.81 | 14.73 | 14.23 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 20.98 | 21.08 | 21.06 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 25.24 | 25.35 | 25.48 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -3.24 | -4.08 | -4.51 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 23.37 | 23.37 | 23.39 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -6.65 | -8.62 | -11.68 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 18.64 | 18.66 | 18.87 | ||
| MD | 6.06 | 5.87 | 5.70 | |||||||||
| MAD | 9.98 | 10.26 | 10.36 | |||||||||
| RMSD | 13.09 | 13.24 | 13.32 | |||||||||