Density functional: PBEhPBE
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 | 6.95 | 9.05 | 24.39 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.12 | 8.68 | 34.02 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.03 | -1.13 | 14.56 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.35 | 0.04 | 3.01 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.94 | -0.65 | 1.79 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 3.92 | 4.52 | 9.65 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.50 | -0.44 | 0.85 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.30 | -1.34 | -3.30 |
| MD | 0.23 | 2.34 | 10.62 | |||||||||
| MAD | 2.76 | 3.23 | 11.44 | |||||||||
| RMSD | 3.52 | 4.76 | 16.13 | |||||||||