p-CN-Benzoic acid dimer. G =-1026.475933, B3LYP+GD3+BJ/TZVPP (2*monomer= + 2.78)
DOI: 10.14469/hpc/15136 Metadata
Created: 2025-04-26 10:56
Last modified: 2025-05-03 07:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| benzoic-acid-CN.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| benzoic-acid-CN.log | 644KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 50MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1026.475933 |
| inchi | InChI=1S/2C8H5NO2/c2*9-5-6-1-3-7(4-2-6)8(10)11/h2*1-4H,(H,10,11) |
| inchi | InChI=1S/C16H10N2O4/c17-9-11-1-5-13(6-2-11)15-19-23-21-16(22-24-20-15)14-7-3-12(10-18)4-8-14/h1-8H |
| inchi | InChI=1S/2C8H5NO2/c2*9-5-6-1-3-7(4-2-6)8(10)11/h2*1-4H,(H,10,11) |
| inchikey | HBRCHPXBYAKXBE-UHFFFAOYSA-N |
| inchikey | VOFBYTWJRCIWCZ-UHFFFAOYSA-N |