Density functional: XLYP
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 | -14.49 | -11.49 | 21.93 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -21.31 | -12.96 | 28.85 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -17.33 | -10.71 | 33.97 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -3.64 | -3.01 | 4.65 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.40 | -2.87 | 4.36 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -3.55 | -2.76 | 11.86 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.07 | 1.05 | 4.08 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.39 | -1.42 | -4.76 |
| MD | -8.40 | -5.52 | 13.12 | |||||||||
| MAD | 8.40 | 5.78 | 14.31 | |||||||||
| RMSD | 11.23 | 7.44 | 18.33 | |||||||||