GMTKN30 NBPRC

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

BF3 cbut BCl3PMe3 K_F K_H h2 BF3PMe3 nh3-bh3 H2 K_Cl nh3 bh3 bz PH3 nh2-bh2 PMe3 BH3 nh-bh BH3PH3 ch BCl3

Reactions

1: nh3 + bh3 -> nh3-bh3, energy = -0.0507402698496

2: nh3-bh3 -> nh2-bh2 + h2, energy = -9.56160864e-05

3: nh2-bh2 -> nh-bh + h2, energy = 0.059393525668800004

4: 2nh2-bh2 -> cbut, energy = -0.030182811273600004

5: 3nh2-bh2 -> bz + 3h2, energy = -0.0769231415088

6: 3nh2-bh2 -> ch, energy = -0.07180768088640001

7: bh3 + PH3 -> BH3PH3, energy = -0.038883875136

8: BH3PH3 + h2 -> K_H, energy = 0.064381498176

9: BF3 + PMe3 -> BF3PMe3, energy = -0.023266581024

10: BF3PMe3 + h2 -> K_F, energy = 0.029959707072000002

11: BCl3 + PMe3 -> BCl3PMe3, energy = -0.049082924352

12: BCl3PMe3 + h2 -> K_Cl, energy = 0.028047385344000003