11B-5 CDCl3
DOI: 10.14469/hpc/749 Metadata
Created: 2016-07-07 06:20
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 822KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C12H5BF6O/c14-5-1-7(16)11(8(17)2-5)13(20)12-9(18)3-6(15)4-10(12)19/h1-4,20H |
| inchikey | CQUANJQIRBZBPV-UHFFFAOYSA-N |