DOI: 10.14469/hpc/13005 Metadata

Created: 2023-08-11 12:37

Last modified: 2023-08-25 14:43

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_dichloroethane_def2qzvpp_v_01.gjf	908	chemical/x-gaussian-input	Gaussian input file
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01.log	423KB	chemical/x-gaussian-log	Gaussian log file
swern.fchk	40MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_1_KIE_195K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_1_KIE_210K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_1_KIE_226K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_1_KIE_250K.txt	1KB	text/plain	Primary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_2_KIE_195K.txt	1KB	text/plain	Secondary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_2_KIE_210K.txt	1KB	text/plain	Secondary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_2_KIE_226K.txt	1KB	text/plain	Secondary KIE
Endo_TS1_G16_PCM_dichloroethane_def2qzvpp_v_01_2_KIE_250K.txt	1KB	text/plain	Secondary KIE

Member of collection / collaboration

DOI	Description
10.14469/hpc/13003	Endo TS1 B3LYP/def2-QZVPP Model

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13004	Reactant

Subject Keywords

Keyword	Value
Gibbs_Energy	-823.607496
inchi	InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3
inchi	InChI=1S/C9H12OS/c1-11-7-12-9(10)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
inchi	InChI=1S/C7H7O.C2H5S/c8-6-7-4-2-1-3-5-7;1-3-2/h1-5H,6H2;1H2,2H3
inchikey	FYDBOVZHGMIMCA-UHFFFAOYSA-N
inchikey	WBHJKGALGKGKMM-SECBINFHSA-N

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