DOI: 10.14469/hpc/13155 Metadata

Created: 2023-08-25 15:56

Last modified: 2023-08-26 07:06

Author: Siwoo Lee

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Kinisot.py command line KIE calculation: "python3 /usr/local/bin/Kinisot.py REACTANT.log TS.log --iso ATOM -t TEMP", where ATOM is number label of transferred proton and TEMP is the temperature (Kelvin)

Files

Filename	Size	Type	Description
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated.log	324KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	43MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_1_KIE_195K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_1_KIE_210K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_1_KIE_226K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_1_KIE_250K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_2_KIE_195K.txt	1KB	text/plain	Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_2_KIE_210K.txt	1KB	text/plain	Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_2_KIE_226K.txt	1KB	text/plain	Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated_2_KIE_250K.txt	1KB	text/plain	Secondary KIE

Member of collection / collaboration

DOI	Description
10.14469/hpc/12990	Endo TS1 B3LYP/def2-TZVPP Model

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13123	Reactant

Subject Keywords

Keyword	Value
Gibbs_Energy	-823.400723\0,1\
inchi	InChI=1S/C7H7O.C2H5S.3CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;3*2-1(3)4/h1-5H,6H2;1H2,2H3;3*1H
inchikey	OFVQDLBGKAUKIU-UHFFFAOYSA-N

Edit