Density functional: PWPB95
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 | -1.44 | -0.72 | -0.83 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 1.37 | 1.17 | 1.24 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.17 | 1.57 | 1.50 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -0.66 | -0.41 | 0.29 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.96 | -4.00 | -4.03 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.58 | -0.54 | -0.30 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -1.60 | -2.19 | -1.99 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -2.41 | -2.66 | -2.59 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.16 | -1.16 | -0.94 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.40 | -1.63 | -1.89 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 4.99 | 5.43 | 5.78 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.74 | 0.57 | 0.63 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -1.31 | -1.96 | -1.93 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -1.14 | -1.39 | -1.35 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | 0.06 | 0.04 | -0.04 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 2.58 | 2.17 | 2.42 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.55 | -0.67 | -0.70 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 1.23 | 1.29 | 1.36 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.22 | 0.18 | 0.11 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 2.54 | 2.59 | 2.56 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 5.91 | 5.96 | 5.98 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -3.49 | -3.89 | -3.84 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 2.45 | 2.45 | 2.45 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -1.68 | -2.60 | -3.39 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 5.79 | 5.80 | 6.11 | ||
| MD | 0.31 | 0.22 | 0.26 | |||||||||
| MAD | 2.02 | 2.12 | 2.17 | |||||||||
| RMSD | 2.58 | 2.71 | 2.80 | |||||||||