Density functional: MPWKCIS1K
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 | 4.86 | 7.52 | 25.25 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -0.75 | 8.79 | 33.58 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.94 | 0.01 | 20.09 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.74 | -0.25 | 3.43 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.63 | -0.26 | 2.90 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 8.07 | 8.82 | 15.18 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.11 | 1.49 | 3.04 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.33 | 0.28 | -1.36 |
| MD | 0.64 | 3.30 | 12.76 | |||||||||
| MAD | 2.68 | 3.43 | 13.10 | |||||||||
| RMSD | 3.81 | 5.17 | 17.43 | |||||||||