Density functional: B3P86
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 | -4.02 | -1.72 | 3.18 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -6.74 | 0.38 | 2.21 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -8.22 | -3.40 | 3.35 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.80 | -1.40 | -0.23 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.56 | -1.24 | -0.23 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 1.84 | 2.41 | 4.28 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.54 | -0.12 | 0.57 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.19 | -0.22 | -0.29 |
| MD | -2.90 | -0.66 | 1.61 | |||||||||
| MAD | 3.36 | 1.36 | 1.79 | |||||||||
| RMSD | 4.25 | 1.73 | 2.37 | |||||||||