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ALK8 results

Density functional: HSE03

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 7.34 9.00 22.76
2 na8 na2 -1 4 53.15 2.81 8.54 33.53
3 li4_me4 li_me -1 4 131.13 -0.25 3.11 16.66
4 li3_me li_me li2 -1 1 1 34.51 0.63 0.94 3.54
5 li2_ch4 li_me li_h -1 1 1 47.42 0.82 1.06 3.14
6 li5_ch li4_c li_h -1 1 1 66.28 4.68 5.12 9.57
7 li2_ch2n_2 li_ch2n -1 2 56.55 -0.81 0.86 2.26
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 0.16 0.13 -1.57
MD 1.92 3.60 11.24
MAD 2.19 3.60 11.63
RMSD 3.27 4.91 15.97