Density functional: revTPSSh
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 | 4.29 | 5.72 | 6.05 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 5.42 | 5.04 | 4.96 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.00 | 3.79 | 4.05 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -3.01 | -2.53 | -1.24 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -14.17 | -14.24 | -14.36 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.66 | -0.61 | -0.04 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -6.29 | -7.44 | -7.53 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -9.79 | -10.27 | -10.42 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.70 | 0.71 | 1.17 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.83 | -2.25 | -2.16 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 10.09 | 10.88 | 11.09 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 5.25 | 4.93 | 4.86 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -4.62 | -5.85 | -6.51 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -0.57 | -1.02 | -1.30 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 14.07 | 14.04 | 13.67 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 8.60 | 7.88 | 8.00 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.53 | -0.77 | -1.07 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 22.53 | 22.63 | 22.79 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 10.94 | 10.87 | 10.51 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 16.81 | 16.89 | 16.88 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 20.42 | 20.52 | 20.66 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.17 | -4.96 | -5.31 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 18.65 | 18.66 | 18.68 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -9.54 | -11.43 | -14.50 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 16.14 | 16.16 | 16.62 | ||
| MD | 4.07 | 3.89 | 3.82 | |||||||||
| MAD | 8.48 | 8.80 | 8.98 | |||||||||
| RMSD | 10.72 | 10.93 | 11.14 | |||||||||