Density functional: B97-1
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 | -1.09 | 1.33 | 14.05 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -2.90 | 5.84 | 19.23 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.16 | -1.09 | 15.13 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.67 | -0.24 | 2.59 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.35 | -0.03 | 2.58 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 3.85 | 4.55 | 9.67 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.76 | 1.51 | 2.27 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.17 | -0.22 | -1.70 |
| MD | -0.91 | 1.46 | 7.98 | |||||||||
| MAD | 1.87 | 1.85 | 8.40 | |||||||||
| RMSD | 2.56 | 2.74 | 10.67 | |||||||||