DOI: 10.14469/hpc/13335 Metadata

Created: 2023-10-07 16:45

Last modified: 2024-08-08 08:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
Endo_TS1_G16_PCM_DCM_def2tzvpp_dinitro2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
Endo_TS1_G16_PCM_DCM_def2tzvpp_dinitro2.log	208KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	66MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	117MB	chemical/x-rawbinaryarray	Raw Binary Array File
endo-NO2-QZ-13-210.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-14-210.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-14-226.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-13-226.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-13-250.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-14-250.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-13-195.txt	1KB	text/plain	Kinisot outputs for R=NO2
endo-NO2-QZ-14-195.txt	1KB	text/plain	Kinisot outputs for R=NO2

Member of collection / collaboration

DOI	Description
10.14469/hpc/13327	Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13334	Reactant

Subject Keywords

Keyword	Value
Gibbs_Energy	-1232.836624
inchi	InChI=1S/C7H7O.C2H3N2O4S/c8-6-7-4-2-1-3-5-7;1-9-2(3(5)6)4(7)8/h1-5H,6H2;1H3
inchikey	AEHIYXAPIXJPRU-UHFFFAOYSA-N
KIE	1H/2H

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