Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_03_reactant_3_explicit_solvents

DOI: 10.14469/hpc/13123 Metadata

Created: 2023-08-24 11:57

Last modified: 2023-08-25 16:07

Author: Siwoo Lee

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_03_reactant_solvated.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_03_reactant_solvated.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 44MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry

Member of collection / collaboration

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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13155 Transition state

Subject Keywords

KeywordValue
Gibbs_Energy -5081.748868
inchi InChI=1S/C9H12OS.3CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;3*2-1(3)4/h3-7H,1,8H2,2H3;3*1H
inchi InChI=1S/C12H15Cl9OS/c1-23(2)22(24-10(13,14)15,25-11(16,17)18,26-12(19,20)21)8-9-6-4-3-5-7-9/h3-7H,1,8H2,2H3
inchi InChI=1S/C9H12OS.3CHCl3/c1-11(2)10-8-9-6-4-3-5-7-9;3*2-1(3)4/h3-7H,1,8H2,2H3;3*1H
inchikey NAKVAGKLLQQKSN-UHFFFAOYSA-N
inchikey WLLCMBFBTMEUPB-UHFFFAOYSA-N

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