Molecules.png shows all molecules from the database
Each folder contains the DFT-optimized structures of the respective monomer, monomer-CO2, and monomer-N2 complex.
The excel file contains the computed interaction energies
Molecules.png shows all molecules from the database
Each folder contains the DFT-optimized structures of the respective monomer, monomer-CO2, and monomer-N2 complex.
The excel file contains the computed interaction energies