Endo_TS1_G03_PCM_carbon_tetrachloride_v_01

DOI: 10.14469/hpc/12977 Metadata

Created: 2023-08-11 11:35

Last modified: 2023-08-25 14:38

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

FilenameSizeTypeDescription
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01.gjf 989 chemical/x-gaussian-input Gaussian input file
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 3MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G03_PCM_carbon_tetrachloride_v_01_2_KIE_250K.txt 1KB text/plain Secondary KIE

Member of collection / collaboration

DOIDescription
10.14469/hpc/12975 Endo TS1 G03 B3LYP/6-31+G(d,p) Model

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/12976 Reactant

Subject Keywords

KeywordValue
Gibbs_Energy -823.393532
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

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