N10 C3, wB97XD/Def2-QZVPP, G = -547.231041 (-547.755825, DG = _329.3 or +65.8 per N2)
DOI: 10.14469/hpc/15308 Metadata
Created: 2025-06-30 10:39
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 |
|---|---|---|---|
| N10-non-planar.gjf | 696 | chemical/x-gaussian-input | Gaussian input file |
| N10-non-planar.log | 239KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -547.231041 |
| inchi | InChI=1S/N10/c1-4-7-10(8-5-2)9-6-3 |
| inchikey | XLVKVJQDFTZNAG-UHFFFAOYSA-N |