Density functional: revTPSS
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 | -0.96 | 1.28 | 5.15 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | 1.26 | 8.95 | 8.34 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.65 | -0.25 | 6.04 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -0.92 | -0.51 | 0.53 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.22 | 0.09 | 1.08 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -2.80 | -2.21 | -0.52 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | -3.14 | -0.92 | -0.49 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | 0.87 | 0.82 | 0.80 |
| MD | -1.32 | 0.91 | 2.61 | |||||||||
| MAD | 1.85 | 1.88 | 2.87 | |||||||||
| RMSD | 2.33 | 3.33 | 4.11 | |||||||||