B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl( cis G = -1788.243777) => chair CF3, trans, alt pi-face, G= -1788.237819 IRC
DOI: 10.14469/hpc/13865 Metadata
Created: 2024-02-21 20:10
Last modified: 2024-04-21 16:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-9.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13664 | Spirocyclic azetidines, R = Trifluoromethyl |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13864 | TS |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H11F3.CClNO3S/c1-6-2-4-7(5-3-6)8(9,10)11;2-7(5,6)3-1-4/h7H,1-5H2; |
| inchi | InChI=1S/C9H11ClF3NO3S/c10-18(16,17)14-8(15)5-6-1-3-7(4-2-6)9(11,12)13/h7H,1-5H2 |
| inchi | InChI=1S/C8H11F3.CClNO3S/c1-6-2-4-7(5-3-6)8(9,10)11;2-7(5,6)3-1-4/h7H,1-5H2; |
| inchikey | FHUPLSHSRWQGEI-UHFFFAOYSA-N |
| inchikey | KTUPDMMODVUYIF-UHFFFAOYSA-N |
| inchikey | FHUPLSHSRWQGEI-UHFFFAOYSA-N |