C4-Bicyclo product UCCSD(T)/Def2-TZVPPD, D2h, guess(mix), G = -151.553890
DOI: 10.14469/hpc/11915 Metadata
Created: 2022-11-25 11:50
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 |
|---|---|---|---|
| bicyclo.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bicyclo.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 508KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 727 | 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 | -151.553890 |
| inchi | InChI=1S/C4/c1-3-2-4(1)3 |
| inchikey | BEMJFDKMIISOFB-UHFFFAOYSA-N |