NC synthesis, reactant

DOI: 10.14469/hpc/5604 Metadata

Created: 2019-05-04 07:25

Last modified: 2019-05-04 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 10KB chemical/x-gaussian-input Gaussian input file
gaussian.log 872KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 2KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
inchi InChI=1S/C6H5.CIN.BF4/c1-2-4-6-5-3-1;1-3-2;2-1(3,4)5/h1-5H;;
inchi InChI=1S/C7H5BF4IN/c1-14-13(12-8(9,10)11)7-5-3-2-4-6-7/h2-6H
inchi InChI=1S/C6H5.CIN.BF4/c1-2-4-6-5-3-1;1-3-2;2-1(3,4)5/h1-5H;;
inchikey IYEYJOLUYRTTGP-UHFFFAOYSA-N
inchikey XVGXFUYLAFWLKG-UHFFFAOYSA-N
inchikey IYEYJOLUYRTTGP-UHFFFAOYSA-N

Edit