Density functional: revPBE
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 | 0.41 | 4.11 | 10.91 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -4.87 | 5.64 | 5.74 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -14.92 | -7.37 | 5.12 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.37 | -1.61 | 0.38 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.33 | -2.70 | -0.73 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 0.86 | 1.80 | 5.28 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -4.86 | -1.28 | -0.23 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.45 | -0.50 | -0.45 |
| MD | -3.69 | -0.24 | 3.25 | |||||||||
| MAD | 4.01 | 3.13 | 3.61 | |||||||||
| RMSD | 6.00 | 3.84 | 5.09 | |||||||||