Density functional: B1P86
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 | -4.18 | -1.97 | 2.61 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -6.12 | 0.62 | 2.28 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -7.48 | -2.79 | 3.48 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.77 | -1.38 | -0.29 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.40 | -1.09 | -0.16 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.78 | 3.33 | 5.06 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.44 | -0.10 | 0.55 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.01 | -0.02 | -0.08 |
| MD | -2.58 | -0.42 | 1.68 | |||||||||
| MAD | 3.27 | 1.41 | 1.81 | |||||||||
| RMSD | 4.03 | 1.81 | 2.50 | |||||||||