B3LYP/Def2-TZVPP, GD3BJ, TS chair trifluoromethyl trans, G = -1788.242385, ==> 2nd step TS G = -1788.240431 IRC
DOI: 10.14469/hpc/13696 Metadata
Created: 2024-01-25 14:47
Last modified: 2024-04-21 16:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-7.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-7.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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 |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C9H11ClF3NO3S/c10-18(16,17)14-7(15)5-8(14)3-1-6(2-4-8)9(11,12)13/h6H,1-5H2/t6-,8- |
| 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/C9H11ClF3NO3S/c10-18(16,17)14-7(15)5-8(14)3-1-6(2-4-8)9(11,12)13/h6H,1-5H2/t6-,8- |
| inchikey | YHOALKZOFZRYLU-FKQCQYRASA-N |
| inchikey | KTUPDMMODVUYIF-UHFFFAOYSA-N |
| inchikey | YHOALKZOFZRYLU-FKQCQYRASA-N |