Density functional: MPW2PLYP
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 | 0.92 | 1.66 | 1.68 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.68 | 0.46 | 0.47 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 1.21 | 1.64 | 1.67 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.21 | -1.95 | -1.68 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.18 | -3.22 | -3.25 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.47 | -0.43 | -0.28 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -1.54 | -2.15 | -2.11 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -1.68 | -1.95 | -1.97 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -2.12 | -2.11 | -1.99 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -0.48 | -0.73 | -0.49 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 1.02 | 1.49 | 1.23 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.01 | -0.18 | -0.18 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | 2.11 | 1.43 | 1.29 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -1.36 | -1.62 | -1.69 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -2.75 | -2.77 | -2.96 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.44 | 1.01 | 1.15 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -0.77 | -0.90 | -1.02 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -0.37 | -0.31 | -0.32 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -1.77 | -1.81 | -1.99 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 1.22 | 1.28 | 1.25 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 4.32 | 4.38 | 4.42 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -0.35 | -0.78 | -0.86 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -0.35 | -0.35 | -0.34 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -1.40 | -2.37 | -3.48 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | -2.10 | -2.09 | -2.00 | ||
| MD | -0.40 | -0.50 | -0.54 | |||||||||
| MAD | 1.43 | 1.56 | 1.59 | |||||||||
| RMSD | 1.74 | 1.84 | 1.91 | |||||||||