Density functional: MN12SX
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | -2.11 | -1.72 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.63 | 0.55 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | 0.29 | 0.50 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.69 | -2.11 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -2.18 | -2.22 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -1.30 | -1.12 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -2.63 | -2.87 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -3.15 | -3.26 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | 0.40 | 0.53 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -4.71 | -5.04 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 9.10 | 9.63 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 1.06 | 1.00 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -2.14 | -2.53 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -3.78 | -3.90 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -0.87 | -0.93 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 1.05 | 0.93 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | 0.66 | 0.56 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -1.33 | -1.25 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 4.48 | 4.42 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 3.17 | 3.18 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 2.48 | 2.53 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | 2.02 | 1.80 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | 4.35 | 4.36 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -5.16 | -6.27 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | 6.19 | 6.37 | ||
| MD | 0.15 | 0.13 | |||||||||
| MAD | 2.72 | 2.78 | |||||||||
| RMSD | 3.40 | 3.56 | |||||||||