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ALK8 results

Density functional: PWPB95

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 2.66 3.73 7.93
2 na8 na2 -1 4 53.15 5.76 9.61 15.84
3 li4_me4 li_me -1 4 131.13 -0.78 1.34 5.49
4 li3_me li_me li2 -1 1 1 34.51 -0.98 -0.78 0.03
5 li2_ch4 li_me li_h -1 1 1 47.42 -0.39 -0.24 0.41
6 li5_ch li4_c li_h -1 1 1 66.28 1.43 1.73 3.08
7 li2_ch2n_2 li_ch2n -1 2 56.55 -1.91 -0.83 -0.56
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 -0.09 -0.11 -0.53
MD 0.71 1.81 3.96
MAD 1.75 2.30 4.23
RMSD 2.44 3.75 6.65