Density functional: B1LYP
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 | -15.14 | -12.08 | 5.11 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -19.64 | -8.90 | 13.34 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -11.66 | -5.91 | 13.95 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.79 | -2.23 | 1.41 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.75 | -1.33 | 1.74 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.05 | 0.79 | 6.80 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.74 | 2.24 | 4.18 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.25 | -0.31 | -1.29 |
| MD | -6.50 | -3.47 | 5.65 | |||||||||
| MAD | 6.50 | 4.22 | 5.98 | |||||||||
| RMSD | 9.76 | 5.84 | 7.66 | |||||||||