Density functional: TPSS0
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 | 0.79 | 3.03 | 8.73 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.31 | 7.53 | 10.15 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -2.39 | 2.17 | 10.55 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.30 | 0.09 | 1.55 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.43 | 0.74 | 2.06 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.89 | 3.45 | 5.83 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.15 | 1.11 | 1.85 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 1.20 | 1.16 | 1.07 |
| MD | 0.22 | 2.41 | 5.22 | |||||||||
| MAD | 1.18 | 2.41 | 5.22 | |||||||||
| RMSD | 1.49 | 3.27 | 6.48 | |||||||||