Density functional: τHCTHhyb
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 | -4.18 | -1.71 | 18.20 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -4.69 | 4.16 | 29.80 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -8.21 | -3.60 | 19.99 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.57 | -1.11 | 3.10 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.22 | -0.88 | 2.90 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 1.87 | 2.56 | 10.31 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.64 | 0.78 | 2.33 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.18 | -0.23 | -2.81 |
| MD | -2.48 | 0.00 | 10.48 | |||||||||
| MAD | 2.95 | 1.88 | 11.18 | |||||||||
| RMSD | 3.82 | 2.30 | 14.82 | |||||||||