Density functional: MPW1B95
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 | 5.17 | 6.85 | 11.13 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 5.13 | 11.16 | 15.31 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 0.89 | 4.04 | 8.54 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.80 | -0.49 | 0.37 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.27 | -0.04 | 0.65 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 5.22 | 5.70 | 7.08 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.80 | -1.15 | -0.91 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.06 | -0.10 | -0.33 |
| MD | 1.56 | 3.25 | 5.23 | |||||||||
| MAD | 2.54 | 3.69 | 5.54 | |||||||||
| RMSD | 3.35 | 5.27 | 7.77 | |||||||||