PhI-CC + CC-IPh, C2h reactant, Def2-SVPD G = -1210.058822

DOI: 10.14469/hpc/7614 Metadata

Created: 2020-12-06 14:31

Last modified: 2021-05-29 21:00

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 814KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
PhICC-dimerm.xyz 1KB chemical/x-xyz Coordinate file
PhICC-dimerm.jvxl 93KB chemical/x-jvxl NCI surface file
PhICC-CCIPh-NCI.png 51KB image/png NCI isosurface
nbo.fchk 9MB chemical/x-gaussian-checkpoint NBO Analysis

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
Gibbs_Energy -1210.058822
inchi InChI=1S/2C6H5.2C2I/c2*1-2-4-6-5-3-1;2*1-2-3/h2*1-5H;;
inchi InChI=1S/2C8H6I/c2*1-2-9-8-6-4-3-5-7-8/h2*3-7,9H
inchi InChI=1S/C16H10I2/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-10H
inchikey GZJIHWDQOYLHES-UHFFFAOYSA-N
inchikey WUJJGOQJVLJSFK-UHFFFAOYSA-N
inchikey XUFYRAWVUYTWDC-UHFFFAOYSA-N

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