U.S. Department of EnergyOffice of Scientific and Technical Information
Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF
Abstract
The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below). The version 2.0 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.
- Publication Date:
- DOE Contract Number:
- SC0005404; AC36-08GO28308
- Research Org.:
- Montana State Univ., Bozeman, MT (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Subject:
- FTIR; Fe-S clusters; FeFe-hydrogenase; HydF maturase enzyme; carbonyl stretching frequencies; cyanide stretching frequencies; density functional theory; scaled quantum mechanical force field
- OSTI Identifier:
- 1872414
- DOI:
- https://doi.org/10.5281/zenodo.1052038
Citation Formats
Szilagyi, Robert K. Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF. United States: N. p., 2018.
Web. doi:10.5281/zenodo.1052038.
Szilagyi, Robert K. Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF. United States. doi:https://doi.org/10.5281/zenodo.1052038
Szilagyi, Robert K. 2018.
"Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF". United States. doi:https://doi.org/10.5281/zenodo.1052038. https://www.osti.gov/servlets/purl/1872414. Pub date:Wed Feb 21 04:00:00 UTC 2018
@article{osti_1872414,
title = {Molecular Models and Wave Function Definitions for Models A-G of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF},
author = {Szilagyi, Robert K.},
abstractNote = {The dataset contains all relevant atomic positional coordinates for 2Fe-cluster models, and electronic wave function data (using formatted Gaussian checkpoint files) as described in the related publication (see citation below). The version 2.0 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.},
doi = {10.5281/zenodo.1052038},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Feb 21 04:00:00 UTC 2018},
month = {Wed Feb 21 04:00:00 UTC 2018}
}