Density functional: SCAN
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 | 7.53 | 7.79 | 8.46 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 6.94 | 7.40 | 7.86 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 2.04 | 3.16 | 4.27 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.36 | 0.41 | 0.60 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.05 | 0.10 | 0.27 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 3.05 | 3.07 | 3.39 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.29 | -0.92 | -0.64 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -2.08 | -2.09 | -2.08 |
| MD | 2.07 | 2.37 | 2.77 | |||||||||
| MAD | 2.92 | 3.12 | 3.45 | |||||||||
| RMSD | 3.94 | 4.19 | 4.59 | |||||||||