Trifluoroacetic acid dimer, as 19F reference
DOI: 10.14469/hpc/10354 Metadata
Created: 2022-04-12 12:58
Last modified: 2022-04-14 13:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
TFACET.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
TFACET.log | 366KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/3702 | An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1053.436985 |
inchi | InChI=1S/2C2HF3O2/c2*3-2(4,5)1(6)7/h2*(H,6,7) |
inchi | InChI=1S/C4H2F6O4/c5-3(6,7)1-11-15-13-2(4(8,9)10)14-16-12-1 |
inchi | InChI=1S/2C2HF3O2/c2*3-2(4,5)1(6)7/h2*(H,6,7) |
inchikey | MGDLFWFPKRTWTP-UHFFFAOYSA-N |
inchikey | WROMPOXWARCANT-UHFFFAOYSA-N |