GMTKN55 CARBHB12

References

GMTKN55: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55

L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017: https://doi.org/10.1039/C7CP04913G

Molecules

2O_A 4N_A 4CL 4CL_A 1N_A 1CL_A 3O_A 3CL_A 2CL_A 4O_B 2N_B 3CL 1O_B 1O 2N 2O 3N_B 1N 3O 2O_B 4N_B 4CL_B 3N 2CL 1CL_B 1N_B 2CL_B 3O_B 3CL_B 4O_A 2N_A 1CL 1O_A 4O 3N_A 4N

Reactions

1: 1O -> 1O_A + 1O_B, energy = 0.0085576397328

2: 2O -> 2O_A + 2O_B, energy = 0.00963650790768

3: 3O -> 3O_A + 3O_B, energy = 0.0038581090862399997

4: 4O -> 4O_A + 4O_B, energy = 0.015883425552480002

5: 1N -> 1N_A + 1N_B, energy = 0.00375611859408

6: 2N -> 2N_A + 2N_B, energy = 0.00481426995024

7: 3N -> 3N_A + 3N_B, energy = 0.0019202897352000002

8: 4N -> 4N_A + 4N_B, energy = 0.00665647321488

9: 1CL -> 1CL_A + 1CL_B, energy = 0.01249224168816

10: 2CL -> 2CL_A + 2CL_B, energy = 0.01670572389552

11: 3CL -> 3CL_A + 3CL_B, energy = 0.0051648622670400005

12: 4CL -> 4CL_A + 4CL_B, energy = 0.02596932906624