C4 monocyclo => bicyclo, TS2 CCSD(T)/Def2-TZVPPD, guess(mix) G =-151.517071
DOI: 10.14469/hpc/11917 Metadata
Created: 2022-11-25 16:53
Last modified: 2022-12-14 17:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| TS2.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| TS2.fchk | 509KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 685 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11956 | Gaseous carbon: The energetics of two forms of tetracarbon, C4. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -151.517071 |
| inchi | InChI=1S/C4/c1-4-2-3-4 |
| inchikey | JJCDKLVWTAIALW-UHFFFAOYSA-N |