GMTKN55 PArel

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

h2s2o71 s4o42 c2h2f41 his3 sugar2 A2 his2 sugar3 sugar4 h4p2o71 aminocoohbz2 aminocoohbz3 arg2 c2cl43 T2 c2cl42 T3 h2s2o72 s4o41 A0 c2h2f42 his0 sugar0 his1 A1 arg0 h4p2o72 aminocoohbz1 T1 T0 c2cl41

Reactions

1: A0 -> A1, energy = 0.0025656983184000003

2: A0 -> A2, energy = 0.013545612240000001

3: T1 -> T0, energy = 0.0046851882336

4: T1 -> T2, energy = 0.0099122009568

5: T1 -> T3, energy = 0.0114579943536

6: arg2 -> arg0, energy = 0.0037927714271999997

7: his1 -> his2, energy = 0.0018963857135999998

8: his1 -> his0, energy = 0.0012589451376

9: his1 -> his3, energy = 0.011234890152

10: sugar0 -> sugar2, energy = 0.0047489322912

11: sugar0 -> sugar4, energy = 0.0054341809104000004

12: sugar0 -> sugar3, energy = 0.0051154606224

13: aminocoohbz2 -> aminocoohbz1, energy = 0.000956160864

14: aminocoohbz2 -> aminocoohbz3, energy = 0.0114898663824

15: h4p2o71 -> h4p2o72, energy = 0.0037608993984

16: h2s2o71 -> h2s2o72, energy = 0.028493593747199997

17: s4o42 -> s4o41, energy = 0.017848336128

18: c2h2f41 -> c2h2f42, energy = 0.0020238738288000002

19: c2cl43 -> c2cl42, energy = 0.0039361955568

20: c2cl43 -> c2cl41, energy = 0.003426243096