NH3 + CCIPh, 1,1-TS, Def2-SVPD/SCRF=DCM, G = -661.463026

DOI: 10.14469/hpc/7680 Metadata

Created: 2020-12-18 11:38

Last modified: 2020-12-18 14:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 938KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB 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
Gibbs_Energy -661.463026
inchi InChI=1S/C6H5I.C2.H3N/c7-6-4-2-1-3-5-6;1-2;/h1-5H;;1H3
inchi InChI=1S/C8H9IN/c1-7(10)9-8-5-3-2-4-6-8/h2-6,9H,10H3
inchi InChI=1S/C6H5I.C2.H3N/c7-6-4-2-1-3-5-6;1-2;/h1-5H;;1H3
inchikey CPDAPGWZLJZUEV-UHFFFAOYSA-N
inchikey CJTUJGUEQAJNRQ-UHFFFAOYSA-N

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