PhICC + CCCCCCIPh 1,2 -TS with phenyl groups rotated E = -1362.2934, G = -1362.138842 (1 -ve FC) Cs symmetry =>

DOI: 10.14469/hpc/7735 Metadata

Created: 2020-12-30 10:55

Last modified: 2020-12-31 10:50

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 643KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 12MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB 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 -1362.137168
inchi InChI=1S/C6I.2C6H5.C2I/c1-2-3-4-5-6-7;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchi InChI=1S/C12H6I.C8H6I/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;1-2-9-8-6-4-3-5-7-8/h5-7,9-10,13H;3-7,9H
inchi InChI=1S/C6I.2C6H5.C2I/c1-2-3-4-5-6-7;2*1-2-4-6-5-3-1;1-2-3/h;2*1-5H;
inchikey ZALPPWBXCOGKBZ-UHFFFAOYSA-N
inchikey MXQYCUJHBJDWBD-UHFFFAOYSA-N

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