OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2861.844992 => 1S,2R,3S -2861.844629 Gibbs_Energy
DOI: 10.14469/hpc/4735 Metadata
Created: 2018-09-30 07:09
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 62MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 12KB | 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. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/4739 | More information about how this search was implemented |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2861.844629 |
| inchi | InChI=1S/C24H32NOSi.C7H4ClN2O4.C6H15N.H2O/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;1-5(2)7-6(3)4;/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H;5-7H,1-4H3;1H2/t23-;;;/m0.../s1 |
| inchikey | YAQIMGRXQRJPNV-AQUVTFJZSA-N |