anti-Bredt 1, Centroid distance 0.51
DOI: 10.14469/hpc/14894 Metadata
Created: 2025-01-05 11:13
Last modified: 2025-01-05 13:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bredt1.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bredt1.log | 311KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14898 | Molecules of the Year - 2024. A crystal structure perspective on anti-Bredt olefins. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -272.539667 |
| inchi | InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1,7H,2-5H2/t7-/m0/s1 |
| inchikey | VGUXWSJVGWCTEC-ZETCQYMHSA-N |