CC-IPh + 2,6-di-t-butylphenoxy, 1,1-TS, Def2-SVPD G = -1225.457675

DOI: 10.14469/hpc/7666 Metadata

Created: 2020-12-15 20:19

Last modified: 2020-12-15 21:00

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 33MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 6KB 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 -1225.457675
inchi InChI=1S/C14H21O.C6H5.C2I/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-2-4-6-5-3-1;1-2-3/h7-9H,1-6H3;1-5H;
inchi InChI=1S/C14H21O.C8H6I/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-2-9-8-6-4-3-5-7-8/h7-9H,1-6H3;3-7,9H
inchi InChI=1S/C14H21O.C6H5.C2I/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-2-4-6-5-3-1;1-2-3/h7-9H,1-6H3;1-5H;
inchikey YSOGPKRTRIGZFA-UHFFFAOYSA-N
inchikey RFAPVVYPIXGAFN-UHFFFAOYSA-N

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