5-N-O

DOI: 10.14469/hpc/2354 Metadata

Created: 2017-03-25 16:28

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 803 chemical/x-gaussian-input Gaussian input file
gaussian.log 180KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 2MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 1KB chemical/x-cml Optimised geometry
wavefunction.wfn 138KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C4H4NO/c6-5-2-1-3(5)4(2)5/h1-4H/t2-,3+,4-
inchi InChI=1S/C4H4NO/c6-5-1-2(5)4(5)3(1)5/h1-4H/t1-,2+,3-,4+
inchi InChI=1S/C4H4NO/c6-5-2-1-3(5)4(2)5/h1-4H/t2-,3+,4-
inchikey FPCLYHFKVUCWPU-YFUJLLDVSA-N
inchikey KOKBPILCRTWFFW-GNSDDBTRSA-N
inchikey FPCLYHFKVUCWPU-YFUJLLDVSA-N

Edit