https://github.com/tjz21/n2_fixation
🌱 Computational SI for the publication 'INSERT NAME.' doi:
https://github.com/tjz21/n2_fixation
b3lyp dft n2 nitrogen nitrogen-fixation orbitals organometallic pcm quantum-chemistry
Last synced: 2 months ago
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🌱 Computational SI for the publication 'INSERT NAME.' doi:
- Host: GitHub
- URL: https://github.com/tjz21/n2_fixation
- Owner: tjz21
- License: cc0-1.0
- Created: 2026-03-11T21:11:26.000Z (3 months ago)
- Default Branch: main
- Last Pushed: 2026-04-03T20:01:14.000Z (2 months ago)
- Last Synced: 2026-04-03T21:41:40.968Z (2 months ago)
- Topics: b3lyp, dft, n2, nitrogen, nitrogen-fixation, orbitals, organometallic, pcm, quantum-chemistry
- Language: DIGITAL Command Language
- Homepage:
- Size: 214 KB
- Stars: 1
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# N2 Fixation Calculations
Computational Supporting Information for the publication 'INSERT NAME.' DFT:B3LYP calculations with the below basis set combination were carried out in the Gaussian 16 Rev A.031 software package. Calculation summaries were produced using ESIgen.2
| Atom | Basis Functions |
|:-------------------:|:---------------:|
| Ti, K | LANL2DZ |
| C, N, H | 6-31+G\* |
| P | 6-31G |
## Contents 📁
```
.
├── data/
│ ├── input_files/ # Gaussian 16 inputs
│ │ ├── N2_1minus.com
│ │ ├── N2_2minus.com
│ │ ├── N2_3minus.com
│ │ ├── N2_4minus.com
│ │ ├── N2_neutral.com
│ │ └── tada_N2.com
│ │
│ └── optimized_outputs # converged structures
│ ├── N2_1minus.xyz
│ ├── N2_2minus.xyz
│ ├── N2_3minus.xyz
│ ├── N2_4minus.xyz
│ ├── N2_neutral.xyz
│ ├── tada_N2.xyz
│ └── calc_summaries.txt # tables of energies, freqs, etc.
│ for the studied structures ^^
3 directories, 13 files
```
### Usage 💻
Make a copy of the entire repo with the following command in a terminal:
```bash
git clone https://github.com/tjz21/N2_Fixation.git
```
or if you would just like a specific file, use `wget` and the raw URL for that file:
```bash
wget [raw URL of specific file]
```
### Contact 📫
GitHub repository maintained by Tim J. Zuehlsdorff, tim.zuehlsdorff@oregonstate.edu
[cc-zero-png]: https://licensebuttons.net/l/zero/1.0/88x31.png "CC0 1.0 Universal (CC0 1.0) Public Domain Dedication button"
[cc-zero]: https://creativecommons.org/publicdomain/zero/1.0/
[![CC0 1.0 Universal (CC0 1.0) Public Domain Dedication
button][cc-zero-png]][cc-zero]