Molecular Models and Wave Function Definitions for Models A-E of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF
The dataset contains all relevant computational models for 2Fe-clusters, and their electronic wave function data (using formatted Gaussian16 checkpoint files) as described in the related publication (see citation).
The top folder contains "analysis.xlsx" electronic spreadsheet that summarizes all the numerical results for absolute and relative electronic energy values, internal coordinates, calculated and scaled vibrational frequencies for diatomic stretching modes. The details of developing scaled quantum forcefields as a function of level of theory and model composition are also given. The schematic structural definitions are given in the "models.pdf" file and keys for abbreviations are provided in "symbols.txt" file.