Density functional: PKZB
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | li8 | li2 | -1 | 4 | 86.47 | 0.90 | 17.74 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.68 | 13.16 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -9.84 | 32.66 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.65 | 3.20 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.30 | 2.44 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.83 | 17.08 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -6.98 | -1.95 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.04 | -2.37 |
| MD | -2.29 | 10.24 | |||||||||
| MAD | 3.40 | 11.32 | |||||||||
| RMSD | 4.64 | 15.30 | |||||||||