DOI: 10.14469/hpc/7665 Metadata

Created: 2020-12-15 12:36

Last modified: 2020-12-15 20:20

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	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

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	-1225.496559
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/C22H27IO/c1-7-23-18-13-8-9-14-19(18)26-25-15-22(5,6)17-12-10-11-16(20(17)24)21(2,3)4/h8-14,23H,15H2,2-6H3
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	AGDTYPHOXZUMPZ-UHFFFAOYSA-N
inchikey	RFAPVVYPIXGAFN-UHFFFAOYSA-N

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