Density functional: PBE
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 | 7.25 | 8.80 | 12.21 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.28 | 5.81 | 6.87 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.28 | -0.81 | 4.81 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.23 | 0.04 | 0.99 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.88 | -0.66 | 0.22 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.23 | 4.58 | 6.14 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.88 | -1.22 | -0.66 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.21 | -1.24 | -1.26 |
| MD | 0.41 | 1.91 | 3.66 | |||||||||
| MAD | 2.78 | 2.89 | 4.14 | |||||||||
| RMSD | 3.55 | 4.13 | 5.70 | |||||||||