Quantum mechanical Prediction of NMR shifts for Cumyl ethyl malonate, wB97XD/aug-cc-pvdz scrf=chloroform NMR
DOI: 10.14469/hpc/7984 Metadata
Created: 2021-03-09 09:01
Last modified: 2021-03-09 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| isReferencedBy | 10.14469/hpc/6216 | Experimental measurement of NMR shifts for Cumyl ethyl malonate |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -844.856852 |
| inchi | InChI=1S/C14H18O4/c1-4-17-12(15)10-13(16)18-14(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3 |
| inchikey | KKOOECZDSKSVIG-UHFFFAOYSA-N |