Density functional: OLYP
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 | -11.90 | -1.52 | 6.89 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -20.08 | 2.09 | -2.59 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -23.15 | -10.00 | 13.90 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -4.34 | -2.58 | 1.05 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -5.16 | -4.06 | 0.09 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.07 | 1.93 | 8.82 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -5.92 | 0.01 | 1.32 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.21 | -0.56 | -0.07 |
| MD | -8.85 | -1.83 | 3.68 | |||||||||
| MAD | 8.85 | 2.84 | 4.34 | |||||||||
| RMSD | 12.05 | 4.09 | 6.40 | |||||||||