Density functional: PBE1KCIS
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 | 8.73 | 11.37 | 27.60 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.30 | 9.86 | 29.52 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.02 | -0.58 | 18.91 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.41 | 0.07 | 3.53 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.89 | -0.54 | 2.57 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 7.38 | 8.14 | 14.42 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.68 | 0.80 | 1.83 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.92 | -0.97 | -3.03 |
| MD | 0.94 | 3.52 | 11.92 | |||||||||
| MAD | 3.17 | 4.04 | 12.68 | |||||||||
| RMSD | 4.48 | 6.07 | 16.70 | |||||||||