Density functional: B1B95
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 | 3.39 | 6.17 | 15.97 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 3.32 | 13.34 | 23.60 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -3.85 | 1.14 | 12.56 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.88 | -1.36 | 0.73 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.53 | -1.15 | 0.63 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.95 | 3.75 | 7.15 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -4.38 | -1.70 | -0.94 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.08 | 0.02 | -0.50 |
| MD | -0.24 | 2.53 | 7.40 | |||||||||
| MAD | 2.67 | 3.58 | 7.76 | |||||||||
| RMSD | 2.98 | 5.45 | 11.31 | |||||||||