Dataset Open Access
Molecular Models and Wave Function Definitions for Models A-E of the [2Fe]F Cluster in FeFe-hydrogenase Maturase Enzyme HydF
Robert K Szilagyi
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).
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.
| Name | Size | |
|---|---|---|
|
analysis.xlsx
md5:f6e18f621733e60406563b0c57514522 |
225.2 kB | Download |
|
Model A.zip
md5:2161d3e7ee4b5d6bda3ed3ccd267d33b |
43.1 kB | Download |
|
Model B.zip
md5:d8b4e475415b3f70a9750b67ac581f5f |
9.3 kB | Download |
|
Model C.zip
md5:7a56746aa5830a55db4310bedf0702f2 |
13.3 kB | Download |
|
Model D.zip
md5:4321e0d6abf8ae6d7f9f805a122d521b |
16.1 kB | Download |
|
Model E.zip
md5:aadaecb9222a2a4e6e046c6906acd3a0 |
1.1 GB | Download |
|
models.pdf
md5:2a0da7d2705647844cece51f02e262c9 |
168.7 kB | Download |
|
readme.txt
md5:8fbac3463216add3f1b82242d5b4b1a5 |
1.1 kB | Download |
|
SQM_forcefield.zip
md5:d94c4f24b3a82eeacd1ace7a07ecc0e9 |
163.9 kB | Download |
|
symbols.txt
md5:03bee1fbc2f14bb042995e9c99ea0fc3 |
1.8 kB | Download |
| All versions | This version | |
|---|---|---|
| Views | 108 | 13 |
| Downloads | 179 | 22 |
| Data volume | 19.1 GB | 1.1 GB |
| Unique views | 97 | 13 |
| Unique downloads | 59 | 6 |
- Publication date:
- November 16, 2017
- DOI:
-
- Keyword(s):
- density functional theory Fe-S clusters HydF maturase enzyme hydrogenase FTIR scaled quantum mechanical force field carbonyl stretching frequencies cyanide stretching frequencies
- License (for files):
- Creative Commons Attribution 4.0 International