Density functional: LC-ωhPBE
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 | 0.15 | 2.41 | 8.79 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.88 | 8.98 | 13.49 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 1.38 | 5.62 | 13.73 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.01 | 0.43 | 1.87 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.80 | 1.11 | 2.36 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 0.20 | 0.78 | 3.15 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.62 | 1.50 | 2.19 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 1.33 | 1.28 | 1.06 |
| MD | 0.52 | 2.76 | 5.83 | |||||||||
| MAD | 0.67 | 2.76 | 5.83 | |||||||||
| RMSD | 0.83 | 3.94 | 7.69 | |||||||||