Density functional: PW6B95
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 | 4.94 | 6.27 | 9.69 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 3.04 | 7.77 | 10.70 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | 1.41 | 4.07 | 7.86 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.73 | -0.48 | 0.22 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.00 | 0.19 | 0.77 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.36 | 4.72 | 5.86 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.04 | -0.69 | -0.42 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.11 | -0.14 | -0.30 |
| MD | 1.36 | 2.71 | 4.30 | |||||||||
| MAD | 2.08 | 3.04 | 4.48 | |||||||||
| RMSD | 2.72 | 4.17 | 6.18 | |||||||||