Pd-exchanged BEA and CHA

The data set contains:

Nuclear repulsion energy:

xyz coordinates of CHA and BEA

energies given in json file (CHA-NRE.json and BEA-NRE.jon)

Structures:

xyz coordinates of the DFT optimized structures of either Pd-exchanged zeolite (CHA or BEA) or proton compensating zeolite (also CHA and BEA)

xyz coordinates are given for the full QM/MM atom and the QM atoms

energy.json:

the calculated DFT energy of the optimized structures

qm_region:

xyz coordinates of the optimized DFT structures at different number of atoms in the QM region

data are given for both the full QM/MM atoms and the QM atoms

gas_traj:

xyz coordinates of the optimized DFT structures of various adsorbates on Pd-exchanged CHA

The nomenclature used to tabulate the data is as follow:

zeolite name (CHA or BEA) - a number representing structure with a unique Al arrangement - adsorbate name (Pd+2, Pd+H+, Pd+, H+ or H+H+) - a number representing an initial position of the adsorbate - level of theory (GGA or hGGA) - type of calculations (opt for optimization and sp for single point calculation).