anti-Bredt 3 CC 1.336 centroid distance 0.341, nu 1684
DOI: 10.14469/hpc/14897 Metadata
Created: 2025-01-05 13:36
Last modified: 2025-01-05 14:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| bredt3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| bredt3.log | 921KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 33MB | 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 | -579.011814 |
| inchi | InChI=1S/C11H16O2/c1-11(2)12-9-6-7-3-4-8(5-7)10(9)13-11/h3,8-10H,4-6H2,1-2H3/t8-,9-,10+/m1/s1 |
| inchikey | DEWRYJDSIMQQFD-BBBLOLIVSA-N |