Density functional: O3LYP
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 | -2.56 | 0.25 | 20.01 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -9.45 | 0.48 | 31.04 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.31 | -0.03 | 21.10 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.89 | -0.37 | 3.59 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.87 | -0.48 | 2.80 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 5.49 | 6.26 | 13.00 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.48 | 0.27 | 2.15 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.72 | -0.77 | -2.57 |
| MD | -2.10 | 0.70 | 11.39 | |||||||||
| MAD | 3.47 | 1.11 | 12.03 | |||||||||
| RMSD | 4.51 | 2.25 | 15.85 | |||||||||