Density functional: DSD-BLYP
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 | -5.72 | -4.66 | 2.24 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -1.51 | 2.29 | 9.23 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.24 | -3.27 | 6.06 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.55 | -1.35 | 0.24 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.51 | -0.36 | 1.15 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -2.96 | -2.66 | 0.29 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 0.03 | 1.06 | 1.60 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.10 | -0.12 | -0.88 |
| MD | -2.19 | -1.13 | 2.49 | |||||||||
| MAD | 2.20 | 1.97 | 2.71 | |||||||||
| RMSD | 3.04 | 2.45 | 4.06 | |||||||||