Density functional: BMK
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 | -1.77 | 1.43 | 11.79 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 4.21 | 15.76 | 27.93 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -7.95 | -2.48 | 8.55 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.09 | -1.51 | 0.59 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.39 | -0.97 | 0.74 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -4.82 | -3.89 | -0.52 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.32 | 0.71 | 1.31 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.49 | 0.43 | -0.20 |
| MD | -1.95 | 1.18 | 6.27 | |||||||||
| MAD | 3.13 | 3.40 | 6.45 | |||||||||
| RMSD | 3.86 | 5.87 | 11.15 | |||||||||