Density functional: mPW1LYP
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) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | li8 | li2 | -1 | 4 | 86.47 | -13.05 | -10.17 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -17.93 | -7.53 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -8.04 | -3.15 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.90 | -1.38 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.86 | -0.48 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 1.53 | 2.36 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 0.44 | 3.15 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.61 | -0.66 |
| MD | -5.05 | -2.23 | |||||||||
| MAD | 5.54 | 3.61 | |||||||||
| RMSD | 8.39 | 4.85 | |||||||||