Density functional: PW91P86
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | li8 | li2 | -1 | 4 | 86.47 | 3.39 | 4.68 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -2.07 | 2.59 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -2.37 | -0.17 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.16 | 0.07 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.53 | -0.36 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.00 | 4.37 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.30 | -0.07 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -2.03 | -2.05 |
| MD | -0.13 | 1.13 | |||||||||
| MAD | 1.98 | 1.80 | |||||||||
| RMSD | 2.33 | 2.55 | |||||||||