Density functional: mPWLYP
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 | -11.69 | -9.63 | -5.93 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -18.65 | -12.17 | -12.05 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -13.35 | -9.08 | -3.16 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.75 | -2.39 | -1.41 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -2.57 | -2.28 | -1.37 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -1.76 | -1.26 | 0.33 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.32 | 0.78 | 1.34 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.69 | -1.72 | -1.74 |
| MD | -6.72 | -4.72 | -3.00 | |||||||||
| MAD | 6.72 | 4.91 | 3.42 | |||||||||
| RMSD | 9.25 | 6.51 | 4.99 | |||||||||