Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_bis(trifluoromethyl)

DOI: 10.14469/hpc/13078 Metadata

Created: 2023-08-18 12:04

Last modified: 2023-08-25 15:22

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_EWG.gjf 1KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG.log 466KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_1_KIE_195K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_1_KIE_210K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_1_KIE_226K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_1_KIE_250K.txt 1KB text/plain Primary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_2_KIE_195K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_2_KIE_210K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_2_KIE_226K.txt 1KB text/plain Secondary KIE
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_02_EWG_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/13079 Reactant

Subject Keywords

KeywordValue
Gibbs_Energy -1497.932754
inchi InChI=1S/C7H7O.C4H3F6S/c8-6-7-4-2-1-3-5-7;1-11-2(3(5,6)7)4(8,9)10/h1-5H,6H2;1H3
inchi InChI=1S/C11H10F6OS/c1-19-9(10(12,13)14,11(15,16)17)20-8(18)7-5-3-2-4-6-7/h2-6,8H,1H3/t8-/m1/s1
inchi InChI=1S/C7H7O.C4H3F6S/c8-6-7-4-2-1-3-5-7;1-11-2(3(5,6)7)4(8,9)10/h1-5H,6H2;1H3
inchikey PRTLARNPYJLFQB-MRVPVSSYSA-N
inchikey AHQKBPNYSCIRHK-UHFFFAOYSA-N

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