10.14469/hpc/10527 => two amine + acid as their own supercluster, G = -612.691509
DOI: 10.14469/hpc/11411 Metadata
Created: 2022-10-12 13:54
Last modified: 2022-10-13 09:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3-8-3-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3-8-3-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -612.691509 |
| inchi | InChI=1S/C7H5O2.CH6N.CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H;1-2H3;2H2,1H3 |
| inchi | InChI=1S/C9H16N2O2/c1-11(15-10-7-14-17-11)16-13-9(12)8-5-3-2-4-6-8/h2-6H,7,10H2,1H3 |
| inchi | InChI=1S/C7H5O2.CH6N.CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H;1-2H3;2H2,1H3 |
| inchikey | LUEYMGWWDBTLCZ-UHFFFAOYSA-N |
| inchikey | FHHNRNYTYBRCRA-UHFFFAOYSA-N |