The most accurate method is the direct molecular simulation through molecular dynamics: it requires considerable computational time and "meticulous attention" to achieve optimal accuracy. In particular, careful selection of parameters in MD simulations is essential to obtain relevant mean square displacement data and allow the accurate calculation of a diffusion coefficient through fitting. We performed a high-throughput screening of diffusion coefficient This published database is a first of its kinds, as we are not aware of any published database of similar size for molecular diffusion through nanoporous frameworks.