Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_1_explicit_solvent

DOI: 10.14469/hpc/13075 Metadata

Created: 2023-08-18 12:01

Last modified: 2023-08-25 16:09

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_def2tzvpp_v_02_solvated_1.gjf 1KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1.log 436KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 19MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_1_2_KIE_250K.txt 1KB text/plain Secondary KIE

Member of collection / collaboration

DOIDescription
10.14469/hpc/12990 Endo TS1 B3LYP/def2-TZVPP Model

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13074 Reactant

Subject Keywords

KeywordValue
Gibbs_Energy -2242.964119
inchi InChI=1S/C10H13Cl3OS/c1-15-7-16-9(14-17-10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
inchi InChI=1S/C7H7O.C2H5S.CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2-1(3)4/h1-5H,6H2;1H2,2H3;1H
inchikey HZLXWDOZXHYFMZ-UHFFFAOYSA-N
inchikey LWJHDMFIQNMLAT-SECBINFHSA-N

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