Density functional: B3PW91
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 | -1.26 | 1.93 | 9.46 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -3.99 | 6.25 | 9.09 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -9.08 | -2.74 | 8.20 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.64 | -1.07 | 0.82 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.61 | -1.17 | 0.54 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 2.08 | 2.91 | 5.97 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -3.12 | 0.16 | 1.08 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.40 | 0.35 | 0.24 |
| MD | -2.28 | 0.83 | 4.43 | |||||||||
| MAD | 2.90 | 2.07 | 4.43 | |||||||||
| RMSD | 3.86 | 2.77 | 5.89 | |||||||||