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