p-methylbenzylamine, 2a, B3LYP+GD3+BJ/Def2-TZVPP, toluene, G = -366.272639
DOI: 10.14469/hpc/12482 Metadata
Created: 2023-04-18 07:42
Last modified: 2023-05-22 13:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| p-Me-benzylamine.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| p-Me-benzylamine.log | 315KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| temp=383.85.log | 72KB | chemical/x-gaussian-log | temp=383.85 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12480 | On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -366.272639 |
| inchi | InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3 |
| inchikey | HMTSWYPNXFHGEP-UHFFFAOYSA-N |