DOI: 10.14469/hpc/4706 Metadata

Created: 2018-09-10 07:30

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	9KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/4713	Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent.

Subject Keywords

Keyword	Value
Gibbs_Energy	-1889.717615
inchi	InChI=1S/C33H41FN2S/c1-22(2)26-14-12-15-27(23(3)4)30(26)35-20-21-36(32(35)37-33(34)18-10-9-11-19-33)31-28(24(5)6)16-13-17-29(31)25(7)8/h9-25H,1-8H3
inchi	InChI=1S/C33H42FN2S/c1-22(2)26-14-12-15-27(23(3)4)30(26)35-20-21-36(32(35)37-33(34)18-10-9-11-19-33)31-28(24(5)6)16-13-17-29(31)25(7)8/h9-25,32H,1-8H3
inchikey	FNKXFNJTWFSQFF-UHFFFAOYSA-N
inchikey	UZNCUSBRVCCNNY-UHFFFAOYSA-N

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