OC: TS2 C-Cl cleavage to form carbene -1544.734507
DOI: 10.14469/hpc/4636 Metadata
Created: 2018-08-20 06:31
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 | 924KB | 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/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1544.734507 |
| inchi | InChI=1S/C7H4N2O4.C7H12N.Cl.H2O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-2-5-8-6-3-4-7-8;;/h1-4H;2,5H,1,3-4,6-7H2;;1H2 |
| inchikey | WAZIZCDHDJYSIO-UHFFFAOYSA-N |