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ALK8 results

Density functional: PBE0

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 4.51 6.22 9.60
2 na8 na2 -1 4 53.15 1.17 6.64 7.36
3 li4_me4 li_me -1 4 131.13 -0.70 2.89 7.93
4 li3_me li_me li2 -1 1 1 34.51 0.14 0.45 1.31
5 li2_ch4 li_me li_h -1 1 1 47.42 0.30 0.54 1.32
6 li5_ch li4_c li_h -1 1 1 66.28 6.70 7.12 8.52
7 li2_ch2n_2 li_ch2n -1 2 56.55 -1.47 0.27 0.73
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 -0.01 -0.04 -0.08
MD 1.33 3.01 4.59
MAD 1.87 3.02 4.61
RMSD 2.94 4.22 5.98