Density functional: N12SX
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | li8 | li2 | -1 | 4 | 86.47 | 12.11 | 19.22 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 9.30 | 19.96 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -1.80 | 7.93 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.25 | 1.67 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.12 | 1.26 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 6.60 | 8.84 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.18 | 2.37 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.42 | 0.22 |
| MD | 3.35 | 7.69 | |||||||||
| MAD | 3.85 | 7.69 | |||||||||
| RMSD | 5.92 | 10.72 | |||||||||