Endo_TS1_G16_PCM_dichloromethane_def2tzvpp_v_01_reactant_bis(dimethylamine) + Dispersion, G = -1091.571446

DOI: 10.14469/hpc/13321 Metadata

Created: 2023-09-27 07:19

Last modified: 2023-10-08 08:50

Author: Henry Rzepa

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_01_reactant_EDG.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG.log 1MB 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
Rawbinaryarray.baf 50MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13327 Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13320 TS

Subject Keywords

KeywordValue
Gibbs_Energy -1091.571446
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(17)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 YVDIXKBEMYKFNZ-UHFFFAOYSA-N
inchikey OUSFCVZLUUKCCL-UHFFFAOYSA-N

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