Density functional: mPWPW91
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 | 3.31 | 6.37 | 16.26 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -1.37 | 9.36 | 16.38 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -9.07 | -3.32 | 9.86 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.28 | -0.72 | 1.61 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -1.96 | -1.53 | 0.53 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | 1.69 | 2.53 | 6.31 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -3.65 | -0.67 | 0.42 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.58 | -0.64 | -0.93 |
| MD | -1.61 | 1.42 | 6.31 | |||||||||
| MAD | 2.87 | 3.14 | 6.54 | |||||||||
| RMSD | 3.83 | 4.32 | 9.18 | |||||||||