Density functional: BPBE
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 | 0.64 | 4.42 | 13.40 | ||||
2 | na8 | na2 | -1 | 4 | 53.15 | -3.30 | 8.74 | 12.01 | ||||
3 | li4_me4 | li_me | -1 | 4 | 131.13 | -13.69 | -5.97 | 6.98 | ||||
4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -2.43 | -1.75 | 0.49 | ||
5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -3.15 | -2.60 | -0.60 | ||
6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 0.14 | 1.18 | 4.76 | ||
7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -5.44 | -1.37 | -0.32 | ||||
8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.09 | -0.14 | -0.26 |
MD | -3.42 | 0.32 | 4.56 | |||||||||
MAD | 3.61 | 3.27 | 4.85 | |||||||||
RMSD | 5.53 | 4.25 | 7.04 |