Endo_TS1_G16_PCM_PM7_dichloroethane_v_01

DOI: 10.14469/hpc/13101 Metadata

Created: 2023-08-21 14:16

Last modified: 2023-08-25 14:20

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_G16_PCM_PM7_dichloroethane_v_01.gjf 922 chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01.log 1MB chemical/x-gaussian-log Gaussian log file
swern.fchk 872KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_PM7_dichloroethane_v_01_copy_2_KIE_250K.txt 1KB text/plain Secondary KIE

Member of collection / collaboration

DOIDescription
10.14469/hpc/12962 Endo TS1 PM7 Model

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13102 Transition state

Subject Keywords

KeywordValue
Gibbs_Energy 0.170899
inchi InChI=1S/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-8H,1-2H3
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/C9H12OS/c1-11(2)10-8-9-6-4-3-5-7-9/h3-8H,1-2H3
inchikey WBHJKGALGKGKMM-SECBINFHSA-N
inchikey GWUHSEPPZNJLBN-UHFFFAOYSA-N

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