Endo_TS1-def2qzvpp_v_01_TS_bis(methoxy) reactant, G = -1052.780574

DOI: 10.14469/hpc/13354 Metadata

Created: 2023-10-12 07:04

Last modified: 2023-11-10 06:35

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_dimethoxy.gjf 2KB chemical/x-gaussian-input Gaussian input file
Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_dimethoxy.log 846KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 74MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 125MB 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/13351 Transition state

Subject Keywords

KeywordValue
Gibbs_Energy -1052.780574
inchi InChI=1S/C7H7O.C4H9O2S/c8-6-7-4-2-1-3-5-7;1-5-4(6-2)7-3/h1-5H,6H2;1-3H3
inchi InChI=1S/C11H16O3S/c1-12-11(13-2)15-9-16-14(15)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
inchi InChI=1S/C7H7O.C4H9O2S/c8-6-7-4-2-1-3-5-7;1-5-4(6-2)7-3/h1-5H,6H2;1-3H3
inchikey HRNDMRDTJHKEKD-UHFFFAOYSA-N
inchikey PWKNXIDZRWSXLZ-UHFFFAOYSA-N

Edit