ICUTAC
DOI: 10.14469/hpc/2482 Metadata
Created: 2017-04-20 13:40
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 988KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 214MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 9KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 6MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/2C20H16O2/c2*1-5-19(21)15-9-7-8-10-16(15)20(22,6-2)18-14(4)12-11-13(3)17(18)19/h2*1-2,7-12,21-22H,3-4H3/t2*19-,20-/m10/s1 |
| inchikey | ICONTIRYWOBKRE-WKZUIDESSA-N |