MPV 1, b3lyp+GD3BJ/3-21G, SCRF=THF, TS, G = -1548.478051 (epimer, G = -1548.473944, DG = 2.6)
DOI: 10.14469/hpc/7786 Metadata
Created: 2021-01-10 09:01
Last modified: 2021-05-13 17:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 11KB | 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 | -1548.478051 |
| inchi | InChI=1S/C13H16O.C11H17O.2C4H8O.Li/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13;12-7-11-4-8-1-9(5-11)3-10(2-8)6-11;2*1-2-4-5-3-1;/h1,9-11H,3-8H2;8-10H,1-7H2;2*1-4H2;/q-1;;;;+1/t9-,10+,11-,13-;8-,9+,10-,11-;;; |
| inchikey | GZJDDGKRWRLAIT-ZBNVGVOSSA-N |