Density functional: TPSSh
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 | 1.52 | 3.79 | 8.35 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.49 | 7.65 | 8.69 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.19 | 0.47 | 7.28 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.55 | -0.15 | 1.02 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.11 | 0.21 | 1.26 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 0.90 | 1.47 | 3.34 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.89 | 0.44 | 1.07 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.90 | 0.86 | 0.81 |
| MD | -0.37 | 1.84 | 3.98 | |||||||||
| MAD | 1.32 | 1.88 | 3.98 | |||||||||
| RMSD | 1.79 | 3.09 | 5.17 | |||||||||