NH3 + CCIPh, 1,2-TS, Def2-SVPD/SCRF=DCM, G = -661.481807 IRC

DOI: 10.14469/hpc/7683 Metadata

Created: 2020-12-18 20:43

Last modified: 2020-12-19 20:04

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 6MB 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/7616 Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Subject Keywords

KeywordValue
inchi InChI=1S/C6H5I.C2H3N/c7-6-4-2-1-3-5-6;1-2-3/h1-5H;3H3
inchi InChI=1S/C8H6I.H3N/c1-2-9-8-6-4-3-5-7-8;/h3-7,9H;1H3
inchi InChI=1S/C6H5I.C2H3N/c7-6-4-2-1-3-5-6;1-2-3/h1-5H;3H3
inchikey JZYJYCRWUYMTLP-UHFFFAOYSA-N
inchikey REZOEEDRYXDRJW-UHFFFAOYSA-N
inchikey JZYJYCRWUYMTLP-UHFFFAOYSA-N

Edit