Dataset covering the DFT simulations performed for the journal article "Fine-Tuning A Robust Metal–Organic Framework Towards Enhanced Clean Energy Gas Storage"
Chen, H. (Contributor), Melix, P. (Contributor), Rosen, A. S. (Contributor), Snurr, R. Q. (Contributor) (Oct 4 2021). Dataset for "Fine-Tuning A Robust Metal–Organic Framework Towards Enhanced Clean Energy Gas Storage". ZENODO. 10.5281/zenodo.5548238