Oxetane to lactone conversion, with extra trifluoroacetic acid as proton transfer agent, wB97XD/Def2-TZVPP, G = -947.751198
DOI: 10.14469/hpc/10838 Metadata
Created: 2022-08-10 07:05
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-8-17-2-4-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8-17-2-4-3.log | 974KB | 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 | -947.751198 |
| inchi | InChI=1S/C5H8O3.C2HF3O2/c1-4(3-6)2-5(7)8;3-2(4,5)1(6)7/h4,6H,1-3H2;(H,6,7)/t4-;/m0./s1 |
| inchikey | VAXPRCAGPGIKLO-WCCKRBBISA-N |