chiral acene
DOI: 10.14469/hpc/6519 Metadata
Created: 2019-12-21 18:52
Last modified: 2019-12-26 07:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 169MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 18KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6527 | Molecules of the year – 2019: twisty tetracene. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3462.634734 |
| inchi | InChI=1S/C90H60/c1-13-37-61(38-14-1)73-74(62-39-15-2-16-40-62)78(66-47-23-6-24-48-66)86-82(70-55-31-10-32-56-70)90-84(72-59-35-12-36-60-72)88-80(68-51-27-8-28-52-68)76(64-43-19-4-20-44-64)75(63-41-17-3-18-42-63)79(67-49-25-7-26-50-67)87(88)83(71-57-33-11-34-58-71)89(90)81(69-53-29-9-30-54-69)85(86)77(73)65-45-21-5-22-46-65/h1-60H |
| inchikey | NJQABVWYMCSFNE-UHFFFAOYSA-N |