back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to ALK8 main page   back to revPBE main page

ALK8 results

Density functional: revPBE

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 0.41 4.11 10.91
2 na8 na2 -1 4 53.15 -4.87 5.64 5.74
3 li4_me4 li_me -1 4 131.13 -14.92 -7.37 5.12
4 li3_me li_me li2 -1 1 1 34.51 -2.37 -1.61 0.38
5 li2_ch4 li_me li_h -1 1 1 47.42 -3.33 -2.70 -0.73
6 li5_ch li4_c li_h -1 1 1 66.28 0.86 1.80 5.28
7 li2_ch2n_2 li_ch2n -1 2 56.55 -4.86 -1.28 -0.23
8 na+ li_na_h2 li+ na2_h2 -1 -1 1 1 25.30 -0.45 -0.50 -0.45
MD -3.69 -0.24 3.25
MAD 4.01 3.13 3.61
RMSD 6.00 3.84 5.09