GMTKN55 SIE4x4

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

L. Goerigk; S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126: https://doi.org/10.1021/ct900489g

Molecules

h2o2+_1.25 h2o nh32+_1.25 h2o+ he h2o2+_1.0 nh32+_1.5 he2+_1.25 h2+_1.25 h2+_1.5 he2+_1.0 h nh32+_1.75 h2o2+_1.75 nh32+_1.0 nh3+ h2o2+_1.5 he+ he2+_1.75 nh3 h2+_1.75 he2+_1.5 h2+_1.0

Reactions

1: h2+_1.0 -> h, energy = 0.10262793273600002

2: h2+_1.25 -> h, energy = 0.093863124816

3: h2+_1.5 -> h, energy = 0.077608390128

4: h2+_1.75 -> h, energy = 0.061034935151999994

5: he2+_1.0 -> he + he+, energy = 0.09067592193599999

6: he2+_1.25 -> he + he+, energy = 0.074739907536

7: he2+_1.5 -> he + he+, energy = 0.049879725072

8: he2+_1.75 -> he + he+, energy = 0.030437787504000002

9: nh32+_1.0 -> nh3 + nh3+, energy = 0.057210291696

10: nh32+_1.25 -> nh3 + nh3+, energy = 0.041274277296

11: nh32+_1.5 -> nh3 + nh3+, energy = 0.021354259296

12: nh32+_1.75 -> nh3 + nh3+, energy = 0.007808647056000001

13: h2o2+_1.0 -> h2o + h2o+, energy = 0.063265977168

14: h2o2+_1.25 -> h2o + h2o+, energy = 0.046373801904000006

15: h2o2+_1.5 -> h2o + h2o+, energy = 0.026931864336

16: h2o2+_1.75 -> h2o + h2o+, energy = 0.014820493392