TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, wB97XD/Def2-TZVPP, now C-O, G = -578.072539 closure TS
DOI: 10.14469/hpc/10832 Metadata
Created: 2022-08-08 13:36
Last modified: 2022-08-10 11:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-31-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-31-4.log | 881KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -578.072539 |
| inchi | InChI=1S/C9H16O3/c1-6(2)7(5-8(10)11)9(3,4)12/h7,12H,5H2,1-4H3/t7-/m1/s1 |
| inchikey | ZXNFWYUSMVYWOS-SSDOTTSWSA-N |