Title of the dataset (unique from associated articles)
Molecular Models and Wave Function Definitions for Models A-E of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF

Creator (the person/people who collected the data)

Dr. Robert K. Szilagyi
Montana State University

Date last modified
February 16, 2018

Version, if applicable
2.0

Short description of the dataset:
The dataset contains all relevant atomic positional coordinates of 2Fe-cluster models, and electronic wave function data (using formatted Gaussian16 checkpoint files) as described in the related publication (see citation before).
The current version contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs.
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.

Citation and DOI for related publication(s), if applicable
TBD­­ - submitted for publication