p-CF3-Benzoic acid dimer. G = -1516.304588, B3LYP+GD3+BJ/TZVPP
DOI: 10.14469/hpc/15108 Metadata
Created: 2025-04-20 07:29
Last modified: 2025-04-25 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzoic-acid-dimer.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| benzoic-acid-dimer.log | 755KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| CF3.log | 294KB | chemical/x-gaussian-log | Gaussian log file without -ve freq |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1516.304588 |
| inchi | InChI=1S/C16H10F6O4/c17-15(18,19)11-5-1-9(2-6-11)13-23-27-25-14(26-28-24-13)10-3-7-12(8-4-10)16(20,21)22/h1-8H |
| inchi | InChI=1S/2C8H5F3O2/c2*9-8(10,11)6-3-1-5(2-4-6)7(12)13/h2*1-4H,(H,12,13) |
| inchikey | SVHSACZERAJCSY-UHFFFAOYSA-N |
| inchikey | QINVVGAOMAFQMK-UHFFFAOYSA-N |
| inchikey | SVHSACZERAJCSY-UHFFFAOYSA-N |