Amaranth, tri-anion, keto form, G = -2822.956895 ==> Def2-TZVPP -2825.461355
DOI: 10.14469/hpc/13941 Metadata
Created: 2024-03-26 13:44
Last modified: 2024-03-26 18:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| amaranth-keto.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| amaranth-keto.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 66MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 117MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2825.461355 |
| inchi | InChI=1S/C20H11N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,21H/b22-19- |
| inchikey | LULNDRMNKSHTHS-QOCHGBHMSA-N |