Single-B(OH), two-amine TS without methanol -2324.291290 ==> -2324.291785 ==> -2285.047450
DOI: 10.14469/hpc/11963 Metadata
Created: 2022-12-01 13:44
Last modified: 2022-12-14 14:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-16.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-16.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 20MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2285.047450 |
| inchi | InChI=1S/C14H14NO.C13H15BClNO2.C7H5O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;1-9,17-18H,10,16H2;1-5H |
| inchikey | CTRCHCQTAXFMGD-UHFFFAOYSA-N |