OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S, =C-Cl -1876.456472
DOI: 10.14469/hpc/4668 Metadata
Created: 2018-08-29 07:16
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1876.456472 |
| inchi | InChI=1S/C8H14N.C7H4ClN2O4.C6H15N.H2O/c1-2-3-6-9-7-4-5-8-9;8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;/h2-3,6H,4-5,7-8H2,1H3;1-4H;5-7H,1-4H3;1H2 |
| inchikey | WTXCDJAWOIYUTO-UHFFFAOYSA-N |