Density functional: PW6B95
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 | -1.65 | -0.76 | -0.85 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.92 | 0.67 | 0.73 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 2.34 | 2.84 | 2.79 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.52 | -0.20 | 0.34 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -5.25 | -5.31 | -5.34 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.46 | -0.42 | -0.18 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -3.38 | -4.11 | -3.93 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.26 | -4.57 | -4.53 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.91 | -1.90 | -1.70 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -2.15 | -2.44 | -2.42 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 7.97 | 8.51 | 8.56 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.26 | 0.04 | 0.10 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.10 | -2.90 | -2.93 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -2.55 | -2.85 | -2.85 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -2.80 | -2.82 | -2.96 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 4.05 | 3.55 | 3.78 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -1.73 | -1.88 | -1.95 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -0.49 | -0.42 | -0.38 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -1.71 | -1.76 | -1.89 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.36 | 3.41 | 3.39 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 6.92 | 6.98 | 7.01 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -4.80 | -5.30 | -5.29 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.88 | 1.88 | 1.89 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -5.64 | -6.79 | -7.87 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 3.04 | 3.05 | 3.26 | ||
| MD | -0.43 | -0.54 | -0.53 | |||||||||
| MAD | 2.89 | 3.01 | 3.08 | |||||||||
| RMSD | 3.50 | 3.73 | 3.83 | |||||||||