DOI: 10.14469/hpc/7609 Metadata

Created: 2020-12-05 11:55

Last modified: 2020-12-07 08:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

1,1 Addition of PhO to PhCCIPh -912.107762 (-46.7) ~18.6 kcal/mol lower after correction than isolated C2 model

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	40MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/7616	Routes involving no free C2 in a DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/7599	PhO
References	10.14469/hpc/7618	CC
References	10.14469/hpc/7619	PhI

Subject Keywords

Keyword	Value
Gibbs_Energy	-912.107762
inchi	InChI=1S/C6H5O.C6H5.C2I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3/h1-5H;1-5H;
inchi	InChI=1S/C8H6I.C6H5O/c1-2-9-8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h3-7,9H;1-5H
inchi	InChI=1S/C6H5O.C6H5.C2I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3/h1-5H;1-5H;
inchikey	FSASRFXJHXOCTG-UHFFFAOYSA-N
inchikey	UJAAVZOYWCJZGA-UHFFFAOYSA-N

Edit