Protonated trifluorotoluene, wB97XD/Def2-QZVPP, m + DCM G = -569.667682, DG = 0.0 NBO7 E(2) 2* 6.43 kcal/mol
DOI: 10.14469/hpc/15417 Metadata
Created: 2025-07-19 07:37
Last modified: 2025-07-21 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trifluorotoluene-m-3-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trifluorotoluene-m-3-2.log | 487KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C7H6F3/c8-7(9,10)6-4-2-1-3-5-6/h1-2,4-5H,3H2 |
| inchikey | WJYBSZDSBBYJEO-UHFFFAOYSA-N |