GMTKN55 BHROT27

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

butadiene_strans bifuran_syn tmethane_120 tmethane_60 ethylthiourea_0 butadiene_TS tmethane_180 bithiophene_anti acetamide_TS1 bifuran_anti butadiene_scis methanol_st ethylthiourea_TS2 biphenyl_TS n2h4_ecl1 nh2oh_ecl nh2oh_st1 methanol_ecl ethylthiourea_180 h2s2_cis bithiophene_TS h2o2_trans methylamine_st h2o2 bifuran_TS ethane_ecl acetamide_TS2 ethane_st ethylthiourea_TS1 h2s2 h2o2_cis bithiophene_syn n2h4_st1 n2h4_ecl2 h2s2_trans nh2oh_st2 biphenyl tmethane_0 acetamide_RC methylamine_ecl

Reactions

1: ethane_st -> ethane_ecl, energy = 0.0043505319312

2: tmethane_60 -> tmethane_0, energy = 0.0111711460944

3: tmethane_60 -> tmethane_120, energy = 0.0055138609824

4: tmethane_180 -> tmethane_120, energy = 0.005928197356800001

5: methanol_st -> methanol_ecl, energy = 0.0016095374544000001

6: methylamine_st -> methylamine_ecl, energy = 0.0036334112832

7: h2o2 -> h2o2_trans, energy = 0.0016095374544000001

8: h2o2 -> h2o2_cis, energy = 0.0114261223248

9: h2s2 -> h2s2_trans, energy = 0.0092269523376

10: h2s2 -> h2s2_cis, energy = 0.0127966195632

11: n2h4_st1 -> n2h4_ecl1, energy = 0.0025816343328000004

12: n2h4_st1 -> n2h4_ecl2, energy = 0.0134021881104

13: nh2oh_st1 -> nh2oh_ecl, energy = 0.0110117859504

14: nh2oh_st2 -> nh2oh_ecl, energy = 0.0042708518592

15: acetamide_RC -> acetamide_TS1, energy = 0.027473688825599998

16: acetamide_RC -> acetamide_TS2, energy = 0.0231390929088

17: biphenyl -> biphenyl_TS, energy = 0.0033465630240000002

18: bifuran_anti -> bifuran_TS, energy = 0.0061991096016

19: bifuran_syn -> bifuran_TS, energy = 0.0033306270095999997

20: bithiophene_anti -> bithiophene_TS, energy = 0.0028366105632

21: bithiophene_syn -> bithiophene_TS, energy = 0.0022151060015999998

22: butadiene_strans -> butadiene_TS, energy = 0.010039689072

23: butadiene_scis -> butadiene_TS, energy = 0.005338564824

24: ethylthiourea_180 -> ethylthiourea_TS1, energy = 0.0165097109184

25: ethylthiourea_0 -> ethylthiourea_TS1, energy = 0.0163184787456

26: ethylthiourea_180 -> ethylthiourea_TS2, energy = 0.027409944768

27: ethylthiourea_0 -> ethylthiourea_TS2, energy = 0.027218712595199996