Density functional: PBE0
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 | li8 | li2 | -1 | 4 | 86.47 | 4.51 | 6.22 | 9.60 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.17 | 6.64 | 7.36 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -0.70 | 2.89 | 7.93 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.14 | 0.45 | 1.31 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.30 | 0.54 | 1.32 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 6.70 | 7.12 | 8.52 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.47 | 0.27 | 0.73 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.01 | -0.04 | -0.08 |
| MD | 1.33 | 3.01 | 4.59 | |||||||||
| MAD | 1.87 | 3.02 | 4.61 | |||||||||
| RMSD | 2.94 | 4.22 | 5.98 | |||||||||