OC: TS4, cyclopropyl C-C bond formation in the presence of di-isopropyl amine -1837.175350
DOI: 10.14469/hpc/4663 Metadata
Created: 2018-08-27 07:14
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 | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 7KB | 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 | -1837.175350 |
| inchi | InChI=1S/C14H16N3O4.C6H15N.Cl.H2O/c18-16(19)13-7-6-12(14(11-13)17(20)21)5-1-2-8-15-9-3-4-10-15;1-5(2)7-6(3)4;;/h2,5-8,11H,1,3-4,9-10H2;5-7H,1-4H3;;1H2/b8-2+;;; |
| inchikey | WISRVBXDIDMODN-QAONFMHHSA-N |