Density functional: RPBE
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 | 1.00 | 5.54 | 30.64 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -5.11 | 5.94 | 27.07 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -13.96 | -6.54 | 44.04 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.05 | -1.14 | 6.77 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.01 | -2.36 | 6.29 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 1.82 | 2.68 | 18.27 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -4.19 | -0.91 | 0.88 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.76 | -0.86 | -2.18 |
| MD | -3.28 | 0.29 | 16.47 | |||||||||
| MAD | 3.99 | 3.25 | 17.02 | |||||||||
| RMSD | 5.67 | 3.94 | 22.46 | |||||||||