N -phenyl-bis(trifluoro- methanesulfonimide)
DOI: 10.14469/hpc/9757 Metadata
Created: 2021-10-25 14:41
Last modified: 2022-05-21 09:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9649 | 3.3 - Supertesting set 19F NMR |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2058.458488 |
| inchi | InChI=1S/C8H5F6NO4S2/c9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h1-5H |
| inchi | InChI=1S/C8H5F6NO4S2/c9-7(10)13-14-8(11,12)21(18,19)15(20(7,16)17)6-4-2-1-3-5-6/h1-5H |
| inchi | InChI=1S/C8H5F6NO4S2/c9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14/h1-5H |
| inchikey | HZWPIQUBBABTCR-UHFFFAOYSA-N |
| inchikey | DIOHEXPTUTVCNX-UHFFFAOYSA-N |