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:

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:

wget [raw URL of specific file]

Contact 📫

GitHub repository maintained by Tim J. Zuehlsdorff, tim.zuehlsdorff@oregonstate.edu