Density functional: PBEh1PBE
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 | 4.32 | 6.04 | 20.92 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.13 | 7.05 | 36.56 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -1.20 | 2.31 | 16.20 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.06 | 0.38 | 3.12 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.27 | 0.52 | 2.63 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 6.53 | 6.98 | 11.62 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.18 | 0.56 | 2.07 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.06 | -0.10 | -1.98 |
| MD | 1.23 | 2.97 | 11.39 | |||||||||
| MAD | 1.84 | 2.99 | 11.89 | |||||||||
| RMSD | 2.86 | 4.20 | 16.57 | |||||||||