4-trifluoromethyl methylenecyclohexane, axial, G = -611.160672
DOI: 10.14469/hpc/13668 Metadata
Created: 2024-01-20 08:11
Last modified: 2024-04-21 16:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-CF3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-CF3.log | 504KB | chemical/x-gaussian-log | Gaussian log file |
| spirocyclic-azetidines.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13664 | Spirocyclic azetidines, R = Trifluoromethyl |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -611.160672 |
| inchi | InChI=1S/C8H11F3/c1-6-2-4-7(5-3-6)8(9,10)11/h7H,1-5H2 |
| inchikey | ZXYTYRCNWYFWDG-UHFFFAOYSA-N |