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CARBHB12 results

Density functional: PBEhPBE

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 1O 1O_A 1O_B -1 1 1 5.370 1.05 1.47 1.42
2 2O 2O_A 2O_B -1 1 1 6.047 1.02 1.74 1.72
3 3O 3O_A 3O_B -1 1 1 2.421 0.53 0.94 1.14
4 4O 4O_A 4O_B -1 1 1 9.967 0.71 2.08 1.77
5 1N 1N_A 1N_B -1 1 1 2.357 0.57 0.94 0.95
6 2N 2N_A 2N_B -1 1 1 3.021 0.27 0.87 0.92
7 3N 3N_A 3N_B -1 1 1 1.205 0.14 0.57 0.74
8 4N 4N_A 4N_B -1 1 1 4.177 -0.01 1.19 1.08
9 1CL 1CL_A 1CL_B -1 1 1 7.839 3.71 4.35 4.41
10 2CL 2CL_A 2CL_B -1 1 1 10.483 3.28 4.52 4.66
11 3CL 3CL_A 3CL_B -1 1 1 3.241 0.99 1.64 1.98
12 4CL 4CL_A 4CL_B -1 1 1 16.296 1.54 3.37 3.35
MD 1.15 1.97 2.01
MAD 1.15 1.97 2.01
RMSD 1.61 2.37 2.40