Density functional: MPWB1K
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 | 4.47 | 6.05 | 11.04 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 5.61 | 11.30 | 17.51 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 3.02 | 5.94 | 11.11 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.46 | -0.17 | 0.81 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.45 | 0.67 | 1.44 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 6.73 | 7.18 | 8.76 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.91 | -0.36 | 0.01 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.38 | 0.35 | 0.03 |
| MD | 2.29 | 3.87 | 6.34 | |||||||||
| MAD | 2.88 | 4.00 | 6.34 | |||||||||
| RMSD | 3.71 | 5.61 | 8.88 | |||||||||