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CARBHB12 results

Density functional: B98

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 0.55 1.08 1.06
2 2O 2O_A 2O_B -1 1 1 6.047 0.24 1.09 1.11
3 3O 3O_A 3O_B -1 1 1 2.421 0.22 0.72 0.95
4 4O 4O_A 4O_B -1 1 1 9.967 -0.44 1.16 0.92
5 1N 1N_A 1N_B -1 1 1 2.357 0.12 0.56 0.59
6 2N 2N_A 2N_B -1 1 1 3.021 -0.17 0.48 0.59
7 3N 3N_A 3N_B -1 1 1 1.205 -0.05 0.48 0.61
8 4N 4N_A 4N_B -1 1 1 4.177 -0.73 0.58 0.58
9 1CL 1CL_A 1CL_B -1 1 1 7.839 1.71 2.56 2.63
10 2CL 2CL_A 2CL_B -1 1 1 10.483 1.20 2.82 2.88
11 3CL 3CL_A 3CL_B -1 1 1 3.241 0.38 1.23 1.48
12 4CL 4CL_A 4CL_B -1 1 1 16.296 -0.19 2.07 2.00
MD 0.24 1.24 1.28
MAD 0.50 1.24 1.28
RMSD 0.69 1.46 1.50