Density functional: τHCTH
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 | -9.59 | -6.73 | 29.47 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -12.06 | -4.36 | 33.67 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -16.54 | -10.25 | 45.03 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -3.02 | -2.41 | 6.60 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.01 | -2.50 | 6.67 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.72 | 0.01 | 18.31 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.32 | 0.58 | 3.44 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.37 | -0.40 | -5.21 |
| MD | -5.95 | -3.26 | 17.25 | |||||||||
| MAD | 5.95 | 3.41 | 18.55 | |||||||||
| RMSD | 8.18 | 4.77 | 23.69 | |||||||||