Density functional: MPW1KCIS
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 | 6.31 | 9.70 | 34.06 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -1.68 | 10.56 | 36.57 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -9.96 | -4.05 | 28.99 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.39 | -0.77 | 4.88 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -2.11 | -1.66 | 3.73 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.77 | 5.75 | 16.36 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.91 | 0.32 | 1.96 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.65 | -0.71 | -3.32 |
| MD | -0.95 | 2.39 | 15.40 | |||||||||
| MAD | 3.72 | 4.19 | 16.24 | |||||||||
| RMSD | 4.74 | 5.69 | 21.38 | |||||||||