3a-4 in thf with three amines as PT mechanism, GS, Def2-TZVPP, G = -922.804663
DOI: 10.14469/hpc/11482 Metadata
Created: 2022-10-20 12:19
Last modified: 2023-01-31 09:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. G = -922.817308 @ 339K
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3a-4-2-8-4-3-3-2-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| 3a-4-2-8-4-3-3-2-2.log | 491KB | chemical/x-gaussian-log | Gaussian log file |
| 3a-4-2.fchk | 49MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | 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 | -922.804663 |
| Gibbs_Energy | -922.817308 |
| inchi | InChI=1S/C13H17NO.3CH5N/c14-8-13(11-4-2-1-3-5-11)6-12(7-13)9-15-10-12;3*1-2/h1-5H,6-10,14H2;3*2H2,1H3 |
| inchikey | VKTZVAZWFOLKHY-UHFFFAOYSA-N |