Density functional: OPBE
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 | 3.75 | 12.37 | 21.54 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -1.34 | 20.43 | 15.36 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -18.41 | -6.05 | 16.69 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.77 | -1.21 | 2.21 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -4.45 | -3.40 | 0.36 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.28 | 6.00 | 12.44 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -8.42 | -2.59 | -1.00 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.95 | 0.72 | 1.05 |
| MD | -3.30 | 3.28 | 8.58 | |||||||||
| MAD | 5.55 | 6.60 | 8.83 | |||||||||
| RMSD | 7.68 | 9.11 | 11.94 | |||||||||