Density functional: B97-2
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 | -2.11 | 1.53 | 32.13 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -4.35 | 8.82 | 32.68 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -10.86 | -4.50 | 48.66 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.95 | -1.28 | 7.15 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.91 | -1.43 | 7.58 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 3.23 | 4.28 | 21.24 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.51 | 0.97 | 2.58 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.48 | 0.41 | -3.47 |
| MD | -2.50 | 1.10 | 18.57 | |||||||||
| MAD | 3.43 | 2.90 | 19.44 | |||||||||
| RMSD | 4.55 | 3.93 | 25.12 | |||||||||