Neutral acid fragment, CCSD/Def2-SVPP, G = -189.094367
DOI: 10.14469/hpc/10695 Metadata
Created: 2022-07-24 12:04
Last modified: 2022-07-25 17:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
neutral-acid-ccsd.gjf | 489 | chemical/x-gaussian-input | Gaussian input file |
neutral-acid-ccsd.log | 707KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 204KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 793 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/10513 | Project Amide. |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -189.094367 |
inchi | InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) |
inchikey | BDAGIHXWWSANSR-UHFFFAOYSA-N |