CF3COOH-H2O-H-bond
DOI: 10.14469/hpc/10679 Metadata
Created: 2022-07-15 13:11
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 858 | chemical/x-gaussian-input | Gaussian input file |
| input.log | 475KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10394 | 3.1 - References and output files |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -603.122475 |
| inchi | InChI=1S/C2HF3O2.H2O/c3-2(4,5)1(6)7;/h(H,6,7);1H2 |
| inchi | InChI=1S/C2H3F3O3/c3-2(4,5)1(6)8-9-7/h6-7H |
| inchi | InChI=1S/C2HF3O2.H2O/c3-2(4,5)1(6)7;/h(H,6,7);1H2 |
| inchikey | JKALOXJSWYVJKX-UHFFFAOYSA-N |
| inchikey | XXMFJKNOJSDQBM-UHFFFAOYSA-N |