Density functional: TPSS1KCIS
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 | 5.05 | 8.14 | 32.39 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.85 | 12.01 | 39.40 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -6.18 | -0.81 | 30.31 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.74 | -0.17 | 5.21 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.52 | -0.11 | 4.94 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.61 | 3.50 | 13.73 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.54 | 1.41 | 3.03 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.58 | 0.52 | -2.72 |
| MD | 0.02 | 3.06 | 15.78 | |||||||||
| MAD | 2.26 | 3.33 | 16.47 | |||||||||
| RMSD | 3.06 | 5.31 | 21.73 | |||||||||