3a-4 in methanol, with three methanols as proton transfer agents, Sn2 reaction TS1, wB97XD/Def2-TZVPP, G = -982.421536
DOI: 10.14469/hpc/12208 Metadata
Created: 2023-01-18 07:49
Last modified: 2023-01-31 09:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3a-4-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| 3a-4-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| 3a-4.fchk | 46MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11474 | General Synthesis of 3-Azabicyclo[3.1.1]heptanes and Evaluation of Their Properties as Saturated Isosteres |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -982.421536 |
| inchi | InChI=1S/C13H17NO.3CH4O/c1-12(10-15)7-13(8-12,9-14)11-5-3-2-4-6-11;3*1-2/h2-6H,1,7-10,14H2;3*2H,1H3/t12-,13+;;; |
| inchikey | DYZUIHQNMCMWFG-FBXAGFFGSA-N |