Density functional: revTPSSh
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 | -1.42 | 0.70 | 8.28 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 0.84 | 7.96 | 15.39 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -3.37 | 0.86 | 10.09 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.75 | -0.37 | 1.30 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | 0.12 | 0.42 | 1.84 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -1.24 | -0.69 | 2.03 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -2.57 | -0.47 | 0.47 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 1.06 | 1.02 | 0.73 |
| MD | -0.92 | 1.18 | 5.02 | |||||||||
| MAD | 1.42 | 1.56 | 5.02 | |||||||||
| RMSD | 1.73 | 2.89 | 7.22 | |||||||||