Density functional: HSE06
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 | 4.90 | 5.74 | 10.12 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.55 | 3.09 | 8.82 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -1.35 | 1.22 | 6.33 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.06 | 0.20 | 1.12 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.29 | 0.43 | 1.15 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 6.99 | 7.15 | 8.64 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.12 | 0.07 | 0.97 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.12 | -0.11 | -0.23 |
| MD | 1.40 | 2.22 | 4.62 | |||||||||
| MAD | 2.05 | 2.25 | 4.67 | |||||||||
| RMSD | 3.13 | 3.45 | 6.11 | |||||||||