Density functional: revTPSS0
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 | 2.47 | 3.78 | 4.04 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 2.68 | 2.35 | 2.31 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 3.26 | 3.99 | 4.17 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -3.12 | -2.69 | -1.27 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.64 | -10.70 | -10.81 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.81 | -1.77 | -1.19 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -7.03 | -8.08 | -8.10 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -9.73 | -10.15 | -10.26 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.13 | -0.12 | 0.34 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -3.87 | -4.23 | -4.42 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.97 | 12.65 | 13.22 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 2.17 | 1.88 | 1.85 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -6.79 | -7.90 | -8.45 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -6.72 | -7.12 | -7.33 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 7.35 | 7.32 | 7.03 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.31 | 4.69 | 4.80 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -2.80 | -3.01 | -3.24 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 11.42 | 11.50 | 11.69 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 5.14 | 5.08 | 4.80 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 10.93 | 11.01 | 11.00 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 13.48 | 13.57 | 13.69 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.59 | -6.30 | -6.57 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 11.67 | 11.68 | 11.69 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -13.93 | -15.69 | -18.36 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 12.18 | 12.20 | 12.73 | ||
| MD | 1.12 | 0.96 | 0.93 | |||||||||
| MAD | 6.89 | 7.18 | 7.33 | |||||||||
| RMSD | 8.02 | 8.35 | 8.68 | |||||||||