Density functional: HISS
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 | 4.52 | 5.90 | 18.25 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 2.79 | 7.29 | 34.54 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 1.30 | 4.27 | 15.17 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.34 | 0.59 | 2.80 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 1.28 | 1.48 | 3.12 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 10.60 | 10.93 | 14.63 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 0.33 | 1.74 | 3.15 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.81 | 0.79 | -0.73 |
| MD | 2.75 | 4.12 | 11.37 | |||||||||
| MAD | 2.75 | 4.12 | 11.55 | |||||||||
| RMSD | 4.25 | 5.38 | 15.80 | |||||||||