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 |