Density functional: rPW86PBE
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 | 2.56 | 4.36 | 7.84 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -3.67 | 1.79 | 2.36 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -9.05 | -5.18 | 0.42 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.27 | -0.95 | -0.01 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.61 | -1.36 | -0.49 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.74 | -0.32 | 1.22 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.89 | -0.01 | 0.52 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.22 | -1.25 | -1.27 |
| MD | -2.11 | -0.37 | 1.32 | |||||||||
| MAD | 2.75 | 1.90 | 1.77 | |||||||||
| RMSD | 3.74 | 2.58 | 2.98 | |||||||||