(S,S,R,S), methyl equatorial, N eq +BJ -1625.867723 => -1625.871087
DOI: 10.14469/hpc/5092 Metadata
Created: 2019-03-11 14:24
Last modified: 2020-01-08 14:30
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/5098 | Rationalization and Application of the Stereopreference of Cyclic Downstream Aminocatalytic Intermediates |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/6041 | Lower energy conformation => -1625.871087 |
| References | 10.14469/hpc/6046 | (S,S,S), methyl equatorial, N eq +BJ -1625.867723 superfinegrid => -1625.867813 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1625.867723 |
| 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-YGPDHOBYSA-N |