GMTKN55 DARC

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

P4 P3 P2 P5 P10 P7X P9X butadiene cpdiene maleinNH ethine chdiene P7 P9 P10X malein P8 P6 P1 P8X furane ethene

Reactions

1: ethene + butadiene -> P1, energy = -0.072349505376

2: ethine + butadiene -> P2, energy = -0.096890967552

3: ethene + cpdiene -> P3, energy = -0.047648683056

4: ethine + cpdiene -> P4, energy = -0.053545008384000004

5: ethene + chdiene -> P5, energy = -0.059919414144000004

6: ethine + chdiene -> P6, energy = -0.07808647056

7: furane + malein -> P7, energy = -0.02231042016

8: furane + malein -> P7X, energy = -0.025338262896

9: furane + maleinNH -> P8, energy = -0.026772504192000002

10: furane + maleinNH -> P8X, energy = -0.030119067216

11: cpdiene + malein -> P9, energy = -0.050517165648

12: cpdiene + malein -> P9X, energy = -0.05131396636800001

13: cpdiene + maleinNH -> P10, energy = -0.054501169248000005

14: cpdiene + maleinNH -> P10X, energy = -0.055138609824000005