Endo_TS1_G16_PCM_dichloromethane_def2qzvpp_v_01_reactant_bis(dimethylamine) + Dispersion, G =-1091.628617
DOI: 10.14469/hpc/13329 Metadata
Created: 2023-09-28 16:25
Last modified: 2023-10-08 08:28
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_reactant_EDG-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 110MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 192MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13327 | Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1091.628617 |
| 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 |