GMTKN55 DC13

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

ISO_P35 C6H6 omcb s2 c20cage be4 be carbooxo1 tmethen o3 ISO_E35 heptahexaene o3_c2h4_add s8 heptatriyne ethen c2h4 ISO_P36 13dip c2h2 o3_c2h2_add HCL carbooxo2 ISO_C8H8_41 C6Cl6 ISO_C8H8_1 CL2 ch2n2 c20bowl ISO_E36

Reactions

1: ISO_P36 -> ISO_E36, energy = -0.00159360144

2: c20cage -> c20bowl, energy = -0.012270731088

3: heptahexaene -> heptatriyne, energy = -0.024222741888

4: 2tmethen -> omcb, energy = -0.029959707072000002

5: ISO_P35 -> ISO_E35, energy = -0.036493472975999995

6: carbooxo2 -> carbooxo1, energy = -0.040955557008

7: ethen + ch2n2 -> 13dip, energy = -0.061991096015999995

8: 4be -> be4, energy = -0.14661133248

9: 4s2 -> s8, energy = -0.16892175264

10: ISO_C8H8_1 -> ISO_C8H8_41, energy = 0.17516867028480002

11: o3 + c2h2 -> o3_c2h2_add, energy = -0.104062174032

12: o3 + c2h4 -> o3_c2h4_add, energy = -0.093544404528

13: C6Cl6 + 6HCL -> C6H6 + 6CL2, energy = 0.24318357974399998