N6 wB97XD/Def2-QZVPP G = -328.355823 (-328.653495, DG = -186.8)
DOI: 10.14469/hpc/15304 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 |
|---|---|---|---|
| N6.gjf | 445 | chemical/x-gaussian-input | Gaussian input file |
| N6.log | 209KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 911 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -328.355823 |
| inchi | InChI=1S/N6/c1-3-5-6-4-2/b6-5+ |
| inchikey | UCDGJNRDJKMFBS-AATRIKPKSA-N |