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ALK8 results

Density functional: BPBE

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 0.64 4.42 13.40
2 na8 na2 -1 4 53.15 -3.30 8.74 12.01
3 li4_me4 li_me -1 4 131.13 -13.69 -5.97 6.98
4 li3_me li_me li2 -1 1 1 34.51 -2.43 -1.75 0.49
5 li2_ch4 li_me li_h -1 1 1 47.42 -3.15 -2.60 -0.60
6 li5_ch li4_c li_h -1 1 1 66.28 0.14 1.18 4.76
7 li2_ch2n_2 li_ch2n -1 2 56.55 -5.44 -1.37 -0.32
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 -0.09 -0.14 -0.26
MD -3.42 0.32 4.56
MAD 3.61 3.27 4.85
RMSD 5.53 4.25 7.04