IGELAJ
DOI: 10.14469/hpc/2474 Metadata
Created: 2017-04-15 15:54
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 57MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 1MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C17H20O4/c1-7(2)12-8-3-4-9(12)17-11-6-5-10(13(11)18)16(8,17)14(19)21-15(17)20/h8-11,13,18H,3-6H2,1-2H3/t8-,9+,10+,11-,13+,16-,17+ |
inchikey | SDCZLMYVMMRUOF-PDGXFWTHSA-N |