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CARBHB12 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 1O 1O_A 1O_B -1 1 1 5.370 -0.77 0.11 0.24
2 2O 2O_A 2O_B -1 1 1 6.047 -0.86 0.56 0.73
3 3O 3O_A 3O_B -1 1 1 2.421 -0.49 0.27 0.57
4 4O 4O_A 4O_B -1 1 1 9.967 -1.99 0.73 0.60
5 1N 1N_A 1N_B -1 1 1 2.357 -0.72 0.10 0.16
6 2N 2N_A 2N_B -1 1 1 3.021 -1.02 0.18 0.31
7 3N 3N_A 3N_B -1 1 1 1.205 -0.63 0.19 0.36
8 4N 4N_A 4N_B -1 1 1 4.177 -2.03 0.36 0.36
9 1CL 1CL_A 1CL_B -1 1 1 7.839 1.33 2.61 2.86
10 2CL 2CL_A 2CL_B -1 1 1 10.483 0.79 3.20 3.52
11 3CL 3CL_A 3CL_B -1 1 1 3.241 -0.26 0.81 1.22
12 4CL 4CL_A 4CL_B -1 1 1 16.296 -1.42 2.12 2.24
MD -0.67 0.94 1.10
MAD 1.03 0.94 1.10
RMSD 1.16 1.40 1.55