1052039
doi
10.5281/zenodo.1052039
oai:zenodo.org:1052039
Molecular Models and Wave Function Definitions for Models A-E of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF
Robert K Szilagyi
Montana State University, Bozeman, MT
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
density functional theory
Fe-S clusters
HydF maturase enzyme
hydrogenase
FTIR
scaled quantum mechanical force field
carbonyl stretching frequencies
cyanide stretching frequencies
<p>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).<br>
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.<br>
</p>
Zenodo
2017-11-16
info:eu-repo/semantics/other
1052038
1.0
1579893748.462037
16111
md5:4321e0d6abf8ae6d7f9f805a122d521b
https://zenodo.org/records/1052039/files/Model D.zip
9287
md5:d8b4e475415b3f70a9750b67ac581f5f
https://zenodo.org/records/1052039/files/Model B.zip
13254
md5:7a56746aa5830a55db4310bedf0702f2
https://zenodo.org/records/1052039/files/Model C.zip
225244
md5:f6e18f621733e60406563b0c57514522
https://zenodo.org/records/1052039/files/analysis.xlsx
43067
md5:2161d3e7ee4b5d6bda3ed3ccd267d33b
https://zenodo.org/records/1052039/files/Model A.zip
1100394130
md5:aadaecb9222a2a4e6e046c6906acd3a0
https://zenodo.org/records/1052039/files/Model E.zip
public
10.5281/zenodo.1052038
isVersionOf
doi