Density functional: PW91
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(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | li8 | li2 | -1 | 4 | 86.47 | 6.83 | 9.22 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.48 | 3.90 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -3.75 | 1.35 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | 0.03 | 0.62 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.52 | 0.01 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.24 | 5.09 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.03 | -0.56 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -1.16 | -1.16 |
| MD | 0.64 | 2.31 | |||||||||
| MAD | 2.50 | 2.74 | |||||||||
| RMSD | 3.29 | 4.03 | |||||||||