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ALK8 results

Density functional: BHLYP

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 -15.52 -13.20 -5.48
2 na8 na2 -1 4 53.15 -18.19 -10.13 -4.25
3 li4_me4 li_me -1 4 131.13 -5.12 -0.61 9.73
4 li3_me li_me li2 -1 1 1 34.51 -1.79 -1.36 0.46
5 li2_ch4 li_me li_h -1 1 1 47.42 0.00 0.33 1.95
6 li5_ch li4_c li_h -1 1 1 66.28 3.41 4.04 7.02
7 li2_ch2n_2 li_ch2n -1 2 56.55 1.47 3.76 4.61
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 0.64 0.60 0.34
MD -4.39 -2.07 1.80
MAD 5.77 4.25 4.23
RMSD 8.77 6.22 5.22