Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01

DOI: 10.14469/hpc/13022 Metadata

Created: 2023-08-11 12:47

Last modified: 2023-08-25 14:44

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_chloroform_WB97XD_def2tzvpp_v_01.gjf 905 chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01.log 591KB chemical/x-gaussian-log Gaussian log file
swern.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_WB97XD_def2tzvpp_v_01_2_KIE_250K.txt 1KB text/plain Secondary KIE

Member of collection / collaboration

DOIDescription
10.14469/hpc/13014 Endo TS1 WB97XD/def2-TZVPP Model

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13021 Reactant

Subject Keywords

KeywordValue
Gibbs_Energy -823.387719
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 WBHJKGALGKGKMM-SECBINFHSA-N
inchikey FYDBOVZHGMIMCA-UHFFFAOYSA-N

Edit