Me3P wB97XD/Def2-SVPD SCRF=DCM G = -460.793977 + -75.791993 = -536.58597 (DG = 145.3)
DOI: 10.14469/hpc/7654 Metadata
Created: 2020-12-12 15:44
Last modified: 2020-12-12 16:00
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 | 257KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -460.793977 |
| inchi | InChI=1S/C3H9P/c1-4(2)3/h1-3H3 |
| inchikey | YWWDBCBWQNCYNR-UHFFFAOYSA-N |