Reaction Network Repository v1.0

This site hosts data related to the reaction networks described in the paper "Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis" by J.T. Margraf and K. Reuter (dx.doi.org/10.1021/acsomega.8b03200). You must cite that paper if you use this data. The full dataset is provided as a .tar archive. Below you can browse the datasets in a more human-friendly form. Note that the browesable versions are truncated after 100k reactions, but the tarball includes the full dataset.

Filters

The nomenclature used below is explained in detail in the paper. Briefly, [CHO]n designates the chemical subspace containing all molecules containing the elements C, H and/or O and up to n non-hydrogen atoms. Additional filters were applied for the spaces with n>2. Firstly, no molecules with more than two heteroatoms (i.e. O) were considered. Secondly, only a single ring was allowed per structure. The latter condition only applies to [CHO]4. The filtered sets are designated with the superscript F.


[CHO]1

N1 Molecules

G0 Reactions

G1 Reactions


[CHO]2

N1 Molecules

G0 Reactions

G1 Reactions


[CHO]3F

N1 Molecules

G0 Reactions

G1 Reactions


[CHO]4F

N1 Molecules

G0 Reactions

G1 Reactions