GMTKN30 SIE11

References

GMTKN30: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn30

L. Goerigk, and S. Grimme in Phys. J. Chem. Theory Comput., 2011: https://doi.org/10.1021/ct100466k

Molecules

na but+ he+ f2 li_f2 he2+ c2h4 ethyl aceton+ nh3 bz c2h4_f2 h2o+ ch3 li nh3+ acetyl nh3_clf nh32+ mgo bz_li h2o clclf he clfcl clf ethyl+ h2o2+ naomg

Reactions

1: he2+ -> he + he+, energy = 0.0915364667136

2: nh32+ -> nh3 + nh3+, energy = 0.05631787488960001

3: h2o2+ -> h2o + h2o+, energy = 0.05936165364

4: but+ -> ethyl + ethyl+, energy = 0.056222258803200004

5: aceton+ -> ch3 + acetyl, energy = 0.0359675845008

6: clfcl -> clclf, energy = -0.0016095374544000001

7: c2h4_f2 -> c2h4 + f2, energy = 0.0017210895552000002

8: bz_li -> li + bz, energy = 0.01513921368

9: nh3_clf -> nh3 + clf, energy = 0.01673281512

10: naomg -> mgo + na, energy = 0.1108509161664

11: li_f2 -> li + f2, energy = 0.15037223187840001