Pre-Reactant b3lyp/Def2-tzvpp, three THF solvents without aldehyde
DOI: 10.14469/hpc/9980 Metadata
Created: 2021-11-21 17:51
Last modified: 2021-11-25 16:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-7-3-2-3-2-2-4-4-20-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-7-3-2-3-2-2-4-4-20-2.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 125MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 11KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1443.119792 |
| inchi | InChI=1S/C17H25O.3C4H8O.Li/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17;3*1-2-4-5-3-1;/h12-15H,6-11H2,1-3H3;3*1-4H2;/q-1;;;;+1/t12-,13+,14-,15-,17-;;;;/m1..../s1 |
| inchikey | NUUGVSMDOCVDDN-SBSSYZGESA-N |