Density functional: MN12L
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 | -38.86 | -34.15 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -3.13 | 9.62 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -3.08 | 1.02 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 8.26 | 9.00 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -2.38 | -1.90 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 12.31 | 13.51 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 0.70 | 1.81 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.64 | 0.21 |
| MD | -3.19 | -0.11 | |||||||||
| MAD | 8.67 | 8.90 | |||||||||
| RMSD | 14.82 | 13.83 | |||||||||