C-IMe + PhO radical, Nosym, 1,2-TS Def2-TZVPPD G = -720.428314

DOI: 10.14469/hpc/7600 Metadata

Created: 2020-12-03 10:55

Last modified: 2020-12-13 10:25

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 7KB chemical/x-gaussian-input Gaussian input file
gaussian.log 154KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB 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
Gibbs_Energy -720.428314
inchi InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3
inchi InChI=1S/C6H5O.C3H4I/c7-6-4-2-1-3-5-6;1-3-4-2/h1-5H;4H,2H3
inchi InChI=1S/C6H5O.C2I.CH3/c7-6-4-2-1-3-5-6;1-2-3;/h1-5H;;1H3
inchikey DDVKTGBEHQUHEF-UHFFFAOYSA-N
inchikey PZLDQWLTEMGGLB-UHFFFAOYSA-N

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