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CARBHB12 results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 1O 1O_A 1O_B -1 1 1 5.370 0.13 0.31
2 2O 2O_A 2O_B -1 1 1 6.047 0.50 0.74
3 3O 3O_A 3O_B -1 1 1 2.421 0.24 0.54
4 4O 4O_A 4O_B -1 1 1 9.967 0.50 0.51
5 1N 1N_A 1N_B -1 1 1 2.357 0.07 0.14
6 2N 2N_A 2N_B -1 1 1 3.021 0.17 0.31
7 3N 3N_A 3N_B -1 1 1 1.205 0.20 0.37
8 4N 4N_A 4N_B -1 1 1 4.177 0.29 0.37
9 1CL 1CL_A 1CL_B -1 1 1 7.839 2.27 2.58
10 2CL 2CL_A 2CL_B -1 1 1 10.483 2.77 3.18
11 3CL 3CL_A 3CL_B -1 1 1 3.241 0.74 1.14
12 4CL 4CL_A 4CL_B -1 1 1 16.296 1.73 1.97
MD 0.80 1.01
MAD 0.80 1.01
RMSD 1.19 1.40