GMTKN55 PX13

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

h2o nh3_2_ts nh3_3_ts h2o_6 hf_5_ts h2o_6_ts h2o_2_ts h2o_3_ts hf_3 hf_4 hf_5 hf_2 hf_4_ts hf_3_ts h2o_4_ts hf_6_ts h2o_5_ts hf hf_2_ts h2o_2 nh3_4_ts h2o_5 nh3 h2o_4 h2o_3 nh3_3 nh3_4 hf_6 nh3_2

Reactions

1: nh3_2 -> nh3_2_ts, energy = 0.094500565392

2: nh3_3 -> nh3_3_ts, energy = 0.074739907536

3: nh3_4 -> nh3_4_ts, energy = 0.077130309696

4: h2o_2 -> h2o_2_ts, energy = 0.07744902998400001

5: h2o_3 -> h2o_3_ts, energy = 0.047489322912000004

6: h2o_4 -> h2o_4_ts, energy = 0.042389798304000005

7: h2o_5 -> h2o_5_ts, energy = 0.047967403344

8: h2o_6 -> h2o_6_ts, energy = 0.055935410544

9: hf_2 -> hf_2_ts, energy = 0.067409340912

10: hf_3 -> hf_3_ts, energy = 0.032987549808

11: hf_4 -> hf_4_ts, energy = 0.023425941167999998

12: hf_5 -> hf_5_ts, energy = 0.023266581024

13: hf_6 -> hf_6_ts, energy = 0.026453783904