DOI: 10.14469/hpc/7736 Metadata

Created: 2020-12-30 11:44

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

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	933KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	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.

Subject Keywords

Keyword	Value
Gibbs_Energy	-1407.185828
inchi	InChI=1S/C6F5.C6H5O.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;1-2-3/h;1-5H;
inchi	InChI=1S/C14H5F5IO/c15-9-10(16)12(18)14(13(19)11(9)17)20-8-5-22(8)7-4-2-1-3-6(7)21-20/h1-4H
inchi	InChI=1S/C6F5.C6H5O.C2I/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;1-2-3/h;1-5H;
inchikey	VHZNDPBHKZKULV-UHFFFAOYSA-N
inchikey	JIEHQAVDFWBDIR-UHFFFAOYSA-N

Edit