Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_2_explicit_solvents

DOI: 10.14469/hpc/13073 Metadata

Created: 2023-08-18 11:45

Last modified: 2023-08-25 16:08

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_2.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_solvated_2_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/13072 Reactant

Subject Keywords

KeywordValue
Gibbs_Energy -3662.352976
inchi InChI=1S/C7H7O.C2H5S.2CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2*2-1(3)4/h1-5H,6H2;1H2,2H3;2*1H
inchi InChI=1S/C11H14Cl6OS/c1-19-7-20-9(8-5-3-2-4-6-8)18(21-10(12,13)14)22-11(15,16)17/h2-6,9H,7H2,1H3/t9-/m1/s1
inchi InChI=1S/C7H7O.C2H5S.2CHCl3/c8-6-7-4-2-1-3-5-7;1-3-2;2*2-1(3)4/h1-5H,6H2;1H2,2H3;2*1H
inchikey RZMKQZNTSBKSMF-SECBINFHSA-N
inchikey AQKJWGGXOBHYGI-UHFFFAOYSA-N

Edit