Density functional: MPW2PLYP
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 | -6.73 | -5.59 | -4.02 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -6.32 | -2.24 | -3.04 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.03 | -1.86 | 0.65 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.18 | -0.97 | -0.56 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.06 | 0.10 | 0.49 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -0.75 | -0.43 | 0.21 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 0.73 | 1.86 | 1.94 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.23 | -0.25 | -0.26 |
| MD | -2.32 | -1.17 | -0.57 | |||||||||
| MAD | 2.50 | 1.66 | 1.40 | |||||||||
| RMSD | 3.61 | 2.35 | 1.95 | |||||||||