Phenylacetic acid/p-Me-Benzylamine amide monomer, 3a, B3LYP+GD3BJ/Def2-TZVPP, water, -2,271.496129 Temp=383.85
DOI: 10.14469/hpc/14326 Metadata
Created: 2024-06-09 14:05
Last modified: 2024-06-09 16:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| N-benzyl-p-Me-benzamide-monomer-2-2-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| N-benzyl-p-Me-benzamide-monomer-2-2-2-2.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 50MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -750.098460 |
| inchi | InChI=1S/C16H17NO/c1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18) |
| inchikey | OGIAKMOTGFCFQY-UHFFFAOYSA-N |