Density functional: B2PLYP
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 | -7.19 | -5.61 | -1.08 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -6.45 | -0.83 | 2.12 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -6.87 | -3.85 | 2.08 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.82 | -1.53 | -0.48 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.84 | -0.61 | 0.30 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -2.60 | -2.16 | -0.47 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -0.34 | 1.22 | 1.69 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.15 | -0.18 | -0.32 |
| MD | -3.28 | -1.70 | 0.48 | |||||||||
| MAD | 3.28 | 2.00 | 1.07 | |||||||||
| RMSD | 4.35 | 2.64 | 1.30 | |||||||||