CO4. Conf 1
DOI: 10.14469/hpc/6964 Metadata
Created: 2020-03-14 13:41
Last modified: 2020-03-19 09:06
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 | 275KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | application/xml | 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/C15H18N2O5S/c1-3-14(18)16-11-6-8-12(9-7-11)23(20,21)17-10-4-5-13(17)15(19)22-2/h3,6-9,13H,1,4-5,10H2,2H3,(H,16,18)/t13-/m0/s1 |
| inchikey | PMXXLCBXSQAVEO-ZDUSSCGKSA-N |