GMTKN55 NBPRC

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

K_H BH3PH3 K_F H2 BCl3 BF3 bh3 ch PH3 nh2-bh2 nh-bh nh3-bh3 K_Cl PMe3 cbut bz BF3PMe3 nh3 BCl3PMe3

Reactions

1: nh3 + bh3 -> nh3-bh3, energy = -0.051154606224000004

2: nh3-bh3 -> nh2-bh2 + H2, energy = -0.000318720288

3: nh2-bh2 -> nh-bh + H2, energy = 0.059919414144000004

4: 2nh2-bh2 -> cbut, energy = -0.03107522808

5: 3nh2-bh2 -> bz + 3H2, energy = -0.07792711041599999

6: 3nh2-bh2 -> ch, energy = -0.073465026384

7: bh3 + PH3 -> BH3PH3, energy = -0.040158756288

8: BH3PH3 + H2 -> K_H, energy = 0.064381498176

9: BF3 + PMe3 -> BF3PMe3, energy = -0.024222741888

10: BF3PMe3 + H2 -> K_F, energy = 0.02948162664

11: BCl3 + PMe3 -> BCl3PMe3, energy = -0.049720364928

12: BCl3PMe3 + H2 -> K_Cl, energy = 0.028047385344000003