XEVJIR, CH...O short interaction wB97XD G=-2247.111252
DOI: 10.14469/hpc/5940 Metadata
Created: 2019-07-13 06:56
Last modified: 2019-07-19 10:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 63MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | application/xml | Optimised geometry |
| wavefunction.wfn | 3MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5943 | CH...O hydrogen bonding competing with dispersion attractions. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2247.111252 |
| inchi | InChI=1S/2C11H8ClN3O/c2*12-8-4-5-9-13-10-2-1-3-11(16)15(10)7-14(9)6-8/h2*1-6H,7H2 |
| inchi | InChI=1S/C22H16Cl2N6O2/c23-13-8-10-18-26-16-4-2-6-20-28(16)12-30(18)21(13)33-31-19-5-1-3-15-25-17-9-7-14(24)22(34-32-20)29(17)11-27(15)19/h1-10H,11-12H2 |
| inchi | InChI=1S/2C11H8ClN3O/c2*12-8-4-5-9-13-10-2-1-3-11(16)15(10)7-14(9)6-8/h2*1-6H,7H2 |
| inchikey | YIDKAXPKTUEOIN-UHFFFAOYSA-N |
| inchikey | OOLIRPIPPVKIRG-UHFFFAOYSA-N |