Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_bis(dimethylamine)
DOI: 10.14469/hpc/13110 Metadata
Created: 2023-08-22 15:42
Last modified: 2023-08-25 15:42
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
Filename | Size | Type | Description |
---|---|---|---|
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG.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_DCM_def2tzvpp_v_02_EDG_1_KIE_195K.txt | 1KB | text/plain | Primary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_1_KIE_210K.txt | 1KB | text/plain | Primary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_1_KIE_226K.txt | 1KB | text/plain | Primary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_1_KIE_250K.txt | 1KB | text/plain | Primary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_2_KIE_195K.txt | 1KB | text/plain | Secondary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_2_KIE_210K.txt | 1KB | text/plain | Secondary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_2_KIE_226K.txt | 1KB | text/plain | Secondary KIE |
Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG_2_KIE_250K.txt | 1KB | text/plain | Secondary KIE |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/12990 | Endo TS1 B3LYP/def2-TZVPP Model |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.14469/hpc/13091 | Reactant |
References | 10.14469/hpc/13124 | Reactant stretched |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1091.478577 |
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(17-5,15(3)4)18-12(16)11-9-7-6-8-10-11/h6-10,12H,1-5H3/t12-/m1/s1 |
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 | SLYDKEDQYIEALA-GFCCVEGCSA-N |
inchikey | OUSFCVZLUUKCCL-UHFFFAOYSA-N |