Example PyOrbb Analyses

PyOrbb is applicable to a large variety of chemical systems, ranging from simple donor-acceptor complexes to hydrogen bonding to oxidative addition reactions with transition metal catalysts. These examples have been described in detail in the PyOrbb paper[1]. We have collected these examples below for you to try out on your own. Click any of the example systems to get started!

Getting Started: H₃B←NH₃ Lewis Adduct

../get_started.html

Oxidative Addition: C-H Bond Activation by Fe(CO)₄

Oxidative_addition.html

Diels-Alder Transition State

DielsAlder.html

Lewis-Acid Catalysis: Diels-Alder

DA_LA.html

Hydrogen-Bonding: Guanine–Cytosine Base Pair

GC_basepair.html

Hetero-/Homolytic Bond Cleavage: Fluoromethane

Hetero_vs_homo.html

Homolytic Bond Cleavage: Ethane

Homolytic_Ethane.html

The Methyl Radical

Methyl_rad.html

References

[1]

Yuman Hordijk, Steven E. Beutick, Xiaobo Sun, Laurens Groot, Tori Gijzen, Jordi Poater, Trevor A. Hamlin, F. Matthias Bickelhaupt, Célia Fonseca Guerra, “PyOrbb – Automated Analyses of Orbital-Interaction Mechanisms” Journal of Computational Chemistry, 2026, e70512, DOI=https://doi.org/10.1002/jcc.70512.