OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2493.029335 => 1S2S3R
DOI: 10.14469/hpc/4717 Metadata
Created: 2018-09-22 06:08
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 39MB | 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/4704 | Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2493.029335 |
| inchi | InChI=1S/C24H32NOSi.C7H4ClN2O4/c1-5-6-19-25-20-13-18-23(25)24(26-27(2,3)4,21-14-9-7-10-15-21)22-16-11-8-12-17-22;8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H/t23-;/m0./s1 |
| inchikey | YPPOJIADXOEARV-BQAIUKQQSA-N |