(S,R,R,S), methyl axial, N eq +BJ -1625.870515
DOI: 10.14469/hpc/5085 Metadata
Created: 2019-03-11 06:25
Last modified: 2019-08-28 07:13
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 | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 111MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 9KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5100 | Computed relative free energies of cyclic chiral lactols |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/6047 | (S,R,S), methyl axial, N eq +BJ -1625.870515 superfine grid => -1625.870495 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1625.870515 |
| inchi | InChI=1S/C29H43NO2Si/c1-23-15-13-21-27(31-23)30-22-14-20-26(30)29(24-16-9-7-10-17-24,25-18-11-8-12-19-25)32-33(5,6)28(2,3)4/h7-12,16-19,23,26-27H,13-15,20-22H2,1-6H3/t23-,26-,27+/m0/s1 |
| inchikey | XYIFERPNLORRKL-MSLLRLGPSA-N |