Density functional: N12
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | 0.17 | 2.62 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | -1.38 | -2.09 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 7.88 | 9.29 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | 1.70 | 2.52 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -8.94 | -9.09 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | 1.50 | 1.63 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -8.79 | -10.81 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -7.05 | -7.91 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -1.01 | -1.00 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | 5.31 | 4.51 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 6.62 | 8.12 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | -1.06 | -1.66 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -6.54 | -8.74 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -4.47 | -5.31 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -13.38 | -13.45 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 3.22 | 1.85 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -4.16 | -4.58 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | 0.66 | 0.85 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | -8.73 | -8.87 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 5.47 | 5.64 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 15.12 | 15.31 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -6.52 | -7.93 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 1.59 | 1.59 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -14.28 | -17.47 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.14 | 6.19 | ||
| MD | -1.24 | -1.55 | |||||||||
| MAD | 5.67 | 6.36 | |||||||||
| RMSD | 7.05 | 7.80 | |||||||||