linear CC CCSD(T)/Def2-TZVPPD, G = -75.687345 2C2 = -151.37469
DOI: 10.14469/hpc/11958 Metadata
Created: 2022-11-29 13:50
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 |
|---|---|---|---|
| input-10-2-4-2-4-3-2.gjf | 984 | chemical/x-gaussian-input | Gaussian input file |
| input-10-2-4-2-4-3-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 188KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 394 | 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 | -75.687345 |
| inchi | InChI=1S/C2/c1-2 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |