OC: TS3 -1544.789535 = 13.6
DOI: 10.14469/hpc/4632 Metadata
Created: 2018-08-17 16:32
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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 | -1544.789535 |
| inchi | InChI=1S/C7H4ClN2O4.C7H12N.H2O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-5-8-6-3-4-7-8;/h1-4H;2,5H,1,3-4,6-7H2;1H2 |
| inchikey | WAOHPXOLSLORIW-UHFFFAOYSA-N |