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CARBHB12 results

Density functional: ωB97X-V

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. ωB97X-V
1 1O 1O_A 1O_B -1 1 1 5.370 0.53
2 2O 2O_A 2O_B -1 1 1 6.047 0.44
3 3O 3O_A 3O_B -1 1 1 2.421 0.36
4 4O 4O_A 4O_B -1 1 1 9.967 0.22
5 1N 1N_A 1N_B -1 1 1 2.357 0.18
6 2N 2N_A 2N_B -1 1 1 3.021 0.10
7 3N 3N_A 3N_B -1 1 1 1.205 0.09
8 4N 4N_A 4N_B -1 1 1 4.177 -0.03
9 1CL 1CL_A 1CL_B -1 1 1 7.839 0.96
10 2CL 2CL_A 2CL_B -1 1 1 10.483 0.61
11 3CL 3CL_A 3CL_B -1 1 1 3.241 0.39
12 4CL 4CL_A 4CL_B -1 1 1 16.296 -0.07
MD 0.32
MAD 0.33
RMSD 0.42