PABNIR
DOI: 10.14469/hpc/2634 Metadata
Created: 2017-06-02 10:16
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 31MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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/2C4H4N2O2S/c2*7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9);1H,(H3,5,6,7,8,9) |
inchi | InChI=1S/C8H8N4O4S2/c13-3-1-5(15)11-7(9-3)17-20-12-6(16)2-4(14)10-8(12)18-19-11/h1,9,13H,2H2,(H,10,14) |
inchi | InChI=1S/2C4H4N2O2S/c2*7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9);1H,(H3,5,6,7,8,9) |
inchikey | JWIFXEVRTMJXAE-UHFFFAOYSA-N |
inchikey | SJKOPBOKQSMBOQ-UHFFFAOYSA-N |
inchikey | JWIFXEVRTMJXAE-UHFFFAOYSA-N |