Density functional: mPW1PW91
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 | 1.48 | 3.98 | 11.59 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -0.98 | 7.41 | 12.96 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.75 | 0.18 | 10.12 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.64 | -0.19 | 1.57 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.51 | -0.17 | 1.37 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 4.67 | 5.32 | 8.18 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -1.98 | 0.51 | 1.48 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.38 | 0.33 | 0.13 |
| MD | -0.29 | 2.17 | 5.92 | |||||||||
| MAD | 1.92 | 2.26 | 5.92 | |||||||||
| RMSD | 2.56 | 3.53 | 7.73 | |||||||||