Density functional: BP86
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 | -3.05 | 0.09 | 8.34 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -7.13 | 2.74 | 7.89 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -12.87 | -6.47 | 4.23 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.65 | -2.10 | -0.17 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.05 | -2.60 | -0.94 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.75 | 0.07 | 3.18 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -4.47 | -1.15 | -0.25 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.71 | -0.75 | -0.93 |
| MD | -4.33 | -1.27 | 2.67 | |||||||||
| MAD | 4.33 | 2.00 | 3.24 | |||||||||
| RMSD | 5.73 | 2.80 | 4.50 | |||||||||