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ALK8 results

Density functional: MPWKCIS1K

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 4.86 7.52 25.25
2 na8 na2 -1 4 53.15 -0.75 8.79 33.58
3 li4_me4 li_me -1 4 131.13 -4.94 0.01 20.09
4 li3_me li_me li2 -1 1 1 34.51 -0.74 -0.25 3.43
5 li2_ch4 li_me li_h -1 1 1 47.42 -0.63 -0.26 2.90
6 li5_ch li4_c li_h -1 1 1 66.28 8.07 8.82 15.18
7 li2_ch2n_2 li_ch2n -1 2 56.55 -1.11 1.49 3.04
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 0.33 0.28 -1.36
MD 0.64 3.30 12.76
MAD 2.68 3.43 13.10
RMSD 3.81 5.17 17.43