Density functional: BHLYP
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 | -15.52 | -13.20 | -5.48 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -18.19 | -10.13 | -4.25 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.12 | -0.61 | 9.73 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.79 | -1.36 | 0.46 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.00 | 0.33 | 1.95 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 3.41 | 4.04 | 7.02 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 1.47 | 3.76 | 4.61 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.64 | 0.60 | 0.34 |
| MD | -4.39 | -2.07 | 1.80 | |||||||||
| MAD | 5.77 | 4.25 | 4.23 | |||||||||
| RMSD | 8.77 | 6.22 | 5.22 | |||||||||