Density functional: B3PW91
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 | -0.66 | 1.60 | 2.10 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.58 | -0.00 | -0.23 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 4.60 | 5.87 | 6.33 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 0.06 | 0.73 | 2.06 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -6.98 | -7.09 | -7.28 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.05 | 0.03 | 0.72 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.66 | -6.43 | -6.74 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -4.88 | -5.63 | -5.96 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.45 | -0.44 | 0.09 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -1.28 | -1.91 | -1.20 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.35 | 10.51 | 10.08 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -0.54 | -1.05 | -1.24 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -3.61 | -5.58 | -6.64 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -4.68 | -5.39 | -5.95 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -6.71 | -6.76 | -7.49 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 3.55 | 2.48 | 2.45 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.13 | -3.52 | -4.09 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -1.88 | -1.73 | -1.62 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -5.43 | -5.54 | -6.25 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 4.09 | 4.22 | 4.21 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 10.25 | 10.40 | 10.62 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -5.59 | -6.84 | -7.49 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 2.86 | 2.87 | 2.90 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -9.84 | -12.86 | -17.55 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.04 | 6.08 | 6.46 | ||
| MD | -0.76 | -1.04 | -1.27 | |||||||||
| MAD | 4.07 | 4.62 | 5.11 | |||||||||
| RMSD | 5.04 | 5.72 | 6.43 | |||||||||