The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational spectroscopic tools, whereby a measured spectrum can be interpreted in some detail using theoretical simulations. These include a range of modern chiroptical methods to accompany the increased use of such techniques in modern teaching laboratories. Computational experiments are captured in a Wiki-based electronic laboratory notebook, which features data-stamping, authenticated entries, and inclusion of semantically intact data via interactive models rendered within the Wiki using JSmol and its referencing via a digital object identifier (DOI) to a digital data repository.