OC: TS2 freq T=273 -1544.767308 IRC
DOI: 10.14469/hpc/4629 Metadata
Created: 2018-08-17 16:31
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 | 9MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C7H5ClN2O4.C7H13NO/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-7(9)8-5-3-4-6-8/h1-3H,4H2;2,7,9H,1,3-6H2/t;7-/m.1/s1 |
inchikey | ZTJAPKVYTXLXDE-HMZWWLAASA-N |