OC: TS1 proton removal from benzyl chloride by di-isopropylamine, IRC => Ion-pair1 -1837.157021
DOI: 10.14469/hpc/4644 Metadata
Created: 2018-08-25 06:14
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 652KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4642 | Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1837.157021 |
| inchi | InChI=1S/C7H4ClN2O4.C6H16N.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;1-2-4-5-3-1;1-2-3-4/h1-4H;5-6H,7H2,1-4H3;5H,1-4H2;2-3H,1H2 |
| inchikey | NKWTZPGOSATAEH-UHFFFAOYSA-N |