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ALK8 results

Density functional: LC-ωhPBE

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 0.15 2.41 8.79
2 na8 na2 -1 4 53.15 0.88 8.98 13.49
3 li4_me4 li_me -1 4 131.13 1.38 5.62 13.73
4 li3_me li_me li2 -1 1 1 34.51 0.01 0.43 1.87
5 li2_ch4 li_me li_h -1 1 1 47.42 0.80 1.11 2.36
6 li5_ch li4_c li_h -1 1 1 66.28 0.20 0.78 3.15
7 li2_ch2n_2 li_ch2n -1 2 56.55 -0.62 1.50 2.19
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 1.33 1.28 1.06
MD 0.52 2.76 5.83
MAD 0.67 2.76 5.83
RMSD 0.83 3.94 7.69