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ALK8 results

Density functional: ωB97X-D3

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. D3(0)
1 li8 li2 -1 4 86.47 -8.83
2 na8 na2 -1 4 53.15 -2.88
3 li4_me4 li_me -1 4 131.13 -8.80
4 li3_me li_me li2 -1 1 1 34.51 -2.85
5 li2_ch4 li_me li_h -1 1 1 47.42 -2.78
6 li5_ch li4_c li_h -1 1 1 66.28 -2.22
7 li2_ch2n_2 li_ch2n -1 2 56.55 0.04
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 -0.27
MD -3.57
MAD 3.58
RMSD 4.80