Density functional: M11
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 | li8 | li2 | -1 | 4 | 86.47 | -9.87 | -6.99 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -1.94 | 6.09 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 5.31 | 7.62 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 2.04 | 2.46 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.42 | 0.69 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -4.40 | -3.72 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.63 | -0.96 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 1.64 | 1.40 |
| MD | -1.05 | 0.82 | |||||||||
| MAD | 3.41 | 3.74 | |||||||||
| RMSD | 4.45 | 4.57 | |||||||||