Density functional: B98
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 | -5.65 | -2.84 | 14.97 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -6.74 | 3.42 | 22.25 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -7.19 | -2.46 | 20.75 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.30 | -0.79 | 3.21 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.75 | -0.39 | 3.37 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.79 | 3.60 | 11.09 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.89 | 1.75 | 2.84 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.00 | -0.05 | -2.30 |
| MD | -2.47 | 0.28 | 9.52 | |||||||||
| MAD | 3.17 | 1.91 | 10.10 | |||||||||
| RMSD | 4.18 | 2.31 | 12.78 | |||||||||