February 21, 2018 Dataset Open Access

Robert K Szilagyi

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  "description": "<p>The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian&nbsp;checkpoint files) as described in the related publication (see citation below).</p>\n\n<p>The version 2.0 contains additional models for [2Fe-2S] cluster linked [2Fe]F constructs.</p>\n\n<p>The top folder contains &quot;analysis.xlsx&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.<br>\nThe schematic structural definitions are given in the &quot;models.pdf&quot; file and keys for abbreviations are provided in &quot;symbols.txt&quot; file.<br>\n&nbsp;</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Montana State University, Bozeman, MT", 
      "@id": "https://orcid.org/0000-0002-9314-6222", 
      "@type": "Person", 
      "name": "Robert K Szilagyi"
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  ], 
  "url": "https://zenodo.org/record/1181960", 
  "datePublished": "2018-02-21", 
  "keywords": [
    "density functional theory", 
    "Fe-S clusters", 
    "HydF maturase enzyme", 
    "FeFe-hydrogenase", 
    "FTIR", 
    "scaled quantum mechanical force field", 
    "carbonyl stretching frequencies", 
    "cyanide stretching frequencies"
  ], 
  "version": "2.0", 
  "contributor": [
    {
      "affiliation": "Montana State University", 
      "@type": "Person", 
      "name": "Anna Scott"
    }
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  "identifier": "https://doi.org/10.5281/zenodo.1181960", 
  "@id": "https://doi.org/10.5281/zenodo.1181960", 
  "@type": "Dataset", 
  "name": "Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF"
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