Density functional: SCAN
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 | 6.13 | 6.40 | 6.54 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -0.82 | -0.83 | -0.93 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.24 | 7.34 | 7.47 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.75 | 0.86 | 0.97 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -10.08 | -10.08 | -10.11 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.50 | -0.53 | -0.44 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -10.30 | -10.48 | -10.61 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -9.86 | -9.92 | -10.01 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.19 | -0.19 | -0.15 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.39 | -1.40 | -1.39 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 11.00 | 11.00 | 11.06 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -1.97 | -1.98 | -2.07 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -7.00 | -7.13 | -7.42 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -5.74 | -5.76 | -5.91 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -7.31 | -7.31 | -7.42 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 0.45 | 0.44 | 0.31 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.39 | -4.41 | -4.52 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 4.84 | 4.85 | 4.85 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -5.84 | -5.84 | -5.96 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 7.98 | 7.98 | 7.99 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 13.14 | 13.14 | 13.18 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -9.03 | -9.12 | -9.30 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 6.55 | 6.55 | 6.55 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -18.42 | -18.82 | -19.49 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 4.99 | 4.99 | 5.02 | ||
| MD | -1.19 | -1.21 | -1.27 | |||||||||
| MAD | 6.24 | 6.29 | 6.39 | |||||||||
| RMSD | 7.64 | 7.72 | 7.85 | |||||||||