Density functional: HCTH
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 | -1.07 | 3.01 | 32.07 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -9.71 | 5.04 | 18.52 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -17.69 | -10.83 | 70.14 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.55 | -1.81 | 10.32 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.75 | -3.21 | 11.65 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 1.66 | 2.84 | 25.32 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -3.15 | 0.68 | 0.34 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.52 | -1.59 | -4.11 |
| MD | -4.72 | -0.73 | 20.53 | |||||||||
| MAD | 5.14 | 3.63 | 21.56 | |||||||||
| RMSD | 7.45 | 4.70 | 29.98 | |||||||||