Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_bis(dimethylamine)_stretched

DOI: 10.14469/hpc/13122 Metadata

Created: 2023-08-24 11:55

Last modified: 2023-08-25 15:29

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_01_reactant_EDG_stretched.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 29MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG_stretched_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/13076 Transition state

Subject Keywords

KeywordValue
Gibbs_Energy -1091.487537
inchi InChI=1S/C7H7O.C6H15N2S/c8-6-7-4-2-1-3-5-7;1-7(2)6(9-5)8(3)4/h1-5H,6H2;1-5H3
inchi InChI=1S/C13H22N2OS/c1-14(2)13(15(3)4)17-11-18-16-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
inchi InChI=1S/C7H7O.C6H15N2S/c8-6-7-4-2-1-3-5-7;1-7(2)6(9-5)8(3)4/h1-5H,6H2;1-5H3
inchikey MPANSAUEGKVJGH-UHFFFAOYSA-N
inchikey OUSFCVZLUUKCCL-UHFFFAOYSA-N

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