Density functional: B3LYP
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 | -12.96 | -10.06 | -2.37 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -17.75 | -8.09 | -4.70 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -11.41 | -5.76 | 5.58 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.66 | -2.14 | -0.19 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.85 | -1.45 | 0.33 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.47 | 0.28 | 3.45 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.16 | 1.72 | 2.75 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.30 | -0.36 | -0.47 |
| MD | -6.07 | -3.23 | 0.55 | |||||||||
| MAD | 6.07 | 3.73 | 2.48 | |||||||||
| RMSD | 8.84 | 5.12 | 3.14 | |||||||||