N2, wB97XD/Def2-QZVPP G = -109.551165
DOI: 10.14469/hpc/15305 Metadata
Created: 2025-06-30 06:47
Last modified: 2025-07-03 08:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N2.gjf | 200 | chemical/x-gaussian-input | Gaussian input file |
| N2.log | 80KB | chemical/x-gaussian-log | Gaussian log file |
| N2.fchk | 617KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 376 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -109.551165 |
| inchi | InChI=1S/N2/c1-2 |
| inchikey | IJGRMHOSHXDMSA-UHFFFAOYSA-N |