{"id":48449837,"url":"https://github.com/tjz21/n2_fixation","last_synced_at":"2026-04-06T20:00:25.089Z","repository":{"id":344913300,"uuid":"1179257793","full_name":"tjz21/N2_Fixation","owner":"tjz21","description":"🌱 Computational SI for the publication 'INSERT NAME.' doi:","archived":false,"fork":false,"pushed_at":"2026-04-03T20:01:14.000Z","size":219,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2026-04-03T21:41:40.968Z","etag":null,"topics":["b3lyp","dft","n2","nitrogen","nitrogen-fixation","orbitals","organometallic","pcm","quantum-chemistry"],"latest_commit_sha":null,"homepage":"","language":"DIGITAL Command Language","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"cc0-1.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/tjz21.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2026-03-11T21:11:26.000Z","updated_at":"2026-04-03T20:01:17.000Z","dependencies_parsed_at":null,"dependency_job_id":null,"html_url":"https://github.com/tjz21/N2_Fixation","commit_stats":null,"previous_names":["linusp217/n2_fixation","tjz21/n2_fixation"],"tags_count":null,"template":false,"template_full_name":null,"purl":"pkg:github/tjz21/N2_Fixation","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tjz21%2FN2_Fixation","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tjz21%2FN2_Fixation/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tjz21%2FN2_Fixation/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tjz21%2FN2_Fixation/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/tjz21","download_url":"https://codeload.github.com/tjz21/N2_Fixation/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/tjz21%2FN2_Fixation/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":31487542,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-04-06T17:22:55.647Z","status":"ssl_error","status_checked_at":"2026-04-06T17:22:54.741Z","response_time":112,"last_error":"SSL_read: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["b3lyp","dft","n2","nitrogen","nitrogen-fixation","orbitals","organometallic","pcm","quantum-chemistry"],"created_at":"2026-04-06T20:00:17.722Z","updated_at":"2026-04-06T20:00:25.082Z","avatar_url":"https://github.com/tjz21.png","language":"DIGITAL Command Language","funding_links":[],"categories":[],"sub_categories":[],"readme":"# N\u003csub\u003e2\u003c/sub\u003e Fixation Calculations\n\n\u003cimg align=\"right\" src='https://github.com/LinusP217/N2_Fixation/blob/main/N2_frontier.png' width = \"150\" height = \"207\"\u003e\n\nComputational 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.03\u003csup\u003e1\u003c/sup\u003e software package. Calculation summaries were produced using ESIgen.\u003csup\u003e2\u003c/sup\u003e\n\n\u003cdiv align=\"center\"\u003e\n\n| Atom                | Basis Functions |\n|:-------------------:|:---------------:|\n| Ti, K               | LANL2DZ         |\n| C, N, H             | 6-31+G\\*        |\n| P                   | 6-31G           |\n\n\u003c/div\u003e\n\n## Contents 📁\n```\n.\n├── data/\n│   ├── input_files/    # Gaussian 16 inputs\n│   │   ├── N2_1minus.com\n│   │   ├── N2_2minus.com\n│   │   ├── N2_3minus.com\n│   │   ├── N2_4minus.com\n│   │   ├── N2_neutral.com\n│   │   └── tada_N2.com\n│   │\n│   └── optimized_outputs # converged structures\n│       ├── N2_1minus.xyz\n│       ├── N2_2minus.xyz\n│       ├── N2_3minus.xyz\n│       ├── N2_4minus.xyz\n│       ├── N2_neutral.xyz\n│       ├── tada_N2.xyz\n│       └── calc_summaries.txt # tables of energies, freqs, etc.\n│                              for the studied structures ^^\n\n\n3 directories, 13 files\n```        \n### Usage 💻\nMake a copy of the entire repo with the following command in a terminal:\n```bash\ngit clone https://github.com/tjz21/N2_Fixation.git\n```\n\nor if you would just like a specific file, use `wget` and the raw URL for that file:\n\n\u003cimg align=\"center\" src='https://github.com/tjz21/N2_Fixation/blob/main/raw_link_image.png' width = \"600\" height = \"63.4\"\u003e\n\n```bash\nwget [raw URL of specific file]\n```\n\n### Contact 📫\nGitHub repository maintained by Tim J. Zuehlsdorff, tim.zuehlsdorff@oregonstate.edu\n\n[cc-zero-png]: https://licensebuttons.net/l/zero/1.0/88x31.png \"CC0 1.0 Universal (CC0 1.0) Public Domain Dedication button\"\n[cc-zero]: https://creativecommons.org/publicdomain/zero/1.0/\n\n[![CC0 1.0 Universal (CC0 1.0) Public Domain Dedication\nbutton][cc-zero-png]][cc-zero]\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftjz21%2Fn2_fixation","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftjz21%2Fn2_fixation","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftjz21%2Fn2_fixation/lists"}