TetramethylOxetane to lactone conversion scan to couple ketone and alkene via CC, TS Def2-TZVPP, G = -578.083127, IRC
DOI: 10.14469/hpc/10840 Metadata
Created: 2022-08-10 07:07
Last modified: 2022-08-11 15:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-33.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-33.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-33.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 |
|---|---|
| inchi | InChI=1S/C6H10O2.C3H6O/c1-5(2)3-4-6(7)8;1-3(2)4/h3H,4H2,1-2H3,(H,7,8);1-2H3 |
| inchi | InChI=1S/C6H9O2.C3H7O/c1-5(2)3-4-6(7)8;1-3(2)4/h3H,4H2,1-2H3;4H,1-2H3 |
| inchi | InChI=1S/C6H10O2.C3H6O/c1-5(2)3-4-6(7)8;1-3(2)4/h3H,4H2,1-2H3,(H,7,8);1-2H3 |
| inchikey | BFZVEQIIABORSY-UHFFFAOYSA-N |
| inchikey | YLNXRBVIPPWVHZ-UHFFFAOYSA-N |
| inchikey | BFZVEQIIABORSY-UHFFFAOYSA-N |