Data for: "A new model for predicting carbon monoxide adsorption in MOFs with Unsaturated Metal Sites"

This contains Grand Canonical Monte Carlo (GCMC) simulations used for this publication. The software used was Music which was edited to enable Open Metal Sites (OMS) specific interaction to be accounted for in simulation, through the use of a modified Morse potential.

This dataset contains simulations for several adsorbates adsorbing onto various Metal Organic Frameworks (MOFs). For furthermore information of what this dataset contains see attached read_me file.

This dataset contains Density Functional Theory (DFT) calculations used in the related publication. The software used was CP2K/Gaussian, this dataset contains calculations for several Metal Organic Frameworks (MOFs). For further information on what this dataset contains see attached read_me file.

Data embargo until 30/05/18