CC-IPh + Galvinoxyl 1,1-TS, Def2-SVPD, rotamer .G = -1883.401104

DOI: 10.14469/hpc/7676 Metadata

Created: 2020-12-17 15:30

Last modified: 2020-12-18 14:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 9KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 93MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 11KB 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 -1883.401104
inchi InChI=1S/C29H41O2.C8H6I/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12;1-2-9-8-6-4-3-5-7-8/h13-17H,1-12H3;3-7,9H
inchi InChI=1S/C29H41O2.C6H5.C2I/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12;1-2-4-6-5-3-1;1-2-3/h13-17H,1-12H3;1-5H;
inchikey UHKNLDLNXIULDM-UHFFFAOYSA-N
inchikey LGMUAVPQHNGRRP-UHFFFAOYSA-N

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