Density functional: TPSS
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 | 2.09 | 4.32 | 9.11 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.65 | 7.35 | 8.88 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -5.47 | -0.71 | 6.58 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.72 | -0.33 | 0.93 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.49 | -0.17 | 0.97 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.46 | 0.09 | 2.12 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.36 | 0.03 | 0.66 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.67 | 0.64 | 0.59 |
| MD | -0.76 | 1.40 | 3.73 | |||||||||
| MAD | 1.61 | 1.71 | 3.73 | |||||||||
| RMSD | 2.28 | 3.04 | 5.15 | |||||||||