Density functional: HSE03
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 | 7.34 | 9.00 | 22.76 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 2.81 | 8.54 | 33.53 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -0.25 | 3.11 | 16.66 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.63 | 0.94 | 3.54 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.82 | 1.06 | 3.14 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.68 | 5.12 | 9.57 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.81 | 0.86 | 2.26 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.16 | 0.13 | -1.57 |
| MD | 1.92 | 3.60 | 11.24 | |||||||||
| MAD | 2.19 | 3.60 | 11.63 | |||||||||
| RMSD | 3.27 | 4.91 | 15.97 | |||||||||