Density functional: TPSSh
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 | 2.32 | 3.92 | 4.19 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 2.88 | 2.48 | 2.34 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.53 | 4.42 | 4.68 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -1.99 | -1.49 | -0.66 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.54 | -10.62 | -10.73 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.06 | -0.01 | 0.42 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.81 | -6.06 | -6.21 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.61 | -8.13 | -8.32 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.33 | 0.34 | 0.65 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.76 | -2.19 | -1.76 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.04 | 9.83 | 9.56 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 2.34 | 1.99 | 1.87 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.61 | -3.97 | -4.63 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -3.61 | -4.09 | -4.44 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 3.20 | 3.16 | 2.68 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 6.86 | 6.14 | 6.13 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.01 | -2.27 | -2.64 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 10.91 | 11.01 | 11.05 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 1.99 | 1.91 | 1.44 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 11.46 | 11.54 | 11.53 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 16.07 | 16.17 | 16.31 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -3.33 | -4.19 | -4.59 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 12.59 | 12.59 | 12.61 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -7.31 | -9.48 | -12.46 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 12.28 | 12.31 | 12.53 | ||
| MD | 2.01 | 1.81 | 1.66 | |||||||||
| MAD | 5.66 | 6.01 | 6.18 | |||||||||
| RMSD | 7.16 | 7.45 | 7.68 | |||||||||