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Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF

Robert K Szilagyi

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  <identifier identifierType="DOI">10.5281/zenodo.1181960</identifier>
      <creatorName>Robert K Szilagyi</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="">0000-0002-9314-6222</nameIdentifier>
      <affiliation>Montana State University, Bozeman, MT</affiliation>
    <title>Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF</title>
    <subject>density functional theory</subject>
    <subject>Fe-S clusters</subject>
    <subject>HydF maturase enzyme</subject>
    <subject>scaled quantum mechanical force field</subject>
    <subject>carbonyl stretching frequencies</subject>
    <subject>cyanide stretching frequencies</subject>
    <contributor contributorType="Researcher">
      <contributorName>Anna Scott</contributorName>
      <affiliation>Montana State University</affiliation>
    <date dateType="Issued">2018-02-21</date>
  <resourceType resourceTypeGeneral="Dataset"/>
    <alternateIdentifier alternateIdentifierType="url"></alternateIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1052038</relatedIdentifier>
    <rights rightsURI="">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
    <description descriptionType="Abstract">&lt;p&gt;The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian&amp;nbsp;checkpoint files) as described in the related publication (see citation below).&lt;/p&gt;

&lt;p&gt;The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs.&lt;/p&gt;

&lt;p&gt;The top folder contains &amp;quot;analysis.xlsx&amp;quot; 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.&lt;br&gt;
The schematic structural definitions are given in the &amp;quot;models.pdf&amp;quot; file and keys for abbreviations are provided in &amp;quot;symbols.txt&amp;quot; file.&lt;br&gt;
    <description descriptionType="Other">This work has been supported by the U.S. Department of Energy, Office of Basic Energy Sciences grant DE-SC0005404 (to J.B.B. and E.M.S.) and the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Lab. Some aspects of the computational modeling were supported by the U.S. National Science Foundation grant CLP 1609557 (to E.M.S., R.K.S., and J.B.B.). Computations were carried out on the Hyalite High- Performance Computing System, operated and supported by University Information Technology Research Cyberinfrastructure at Montana State University.</description>
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