Density functional: X3LYP
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 | -12.03 | -10.39 | 3.49 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -16.93 | -12.95 | 7.90 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -9.10 | -4.58 | 11.05 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.12 | -1.78 | 1.13 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.24 | -0.91 | 1.47 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 0.90 | 1.37 | 6.17 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.42 | 1.74 | 3.57 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.61 | -0.61 | -1.36 |
| MD | -5.19 | -3.52 | 4.18 | |||||||||
| MAD | 5.42 | 4.29 | 4.52 | |||||||||
| RMSD | 8.07 | 6.19 | 5.62 | |||||||||