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ALK8 results

Density functional: X3LYP

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 -12.03 -10.39 3.49
2 na8 na2 -1 4 53.15 -16.93 -12.95 7.90
3 li4_me4 li_me -1 4 131.13 -9.10 -4.58 11.05
4 li3_me li_me li2 -1 1 1 34.51 -2.12 -1.78 1.13
5 li2_ch4 li_me li_h -1 1 1 47.42 -1.24 -0.91 1.47
6 li5_ch li4_c li_h -1 1 1 66.28 0.90 1.37 6.17
7 li2_ch2n_2 li_ch2n -1 2 56.55 -0.42 1.74 3.57
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 -0.61 -0.61 -1.36
MD -5.19 -3.52 4.18
MAD 5.42 4.29 4.52
RMSD 8.07 6.19 5.62