TS1 for cis ring fusion, SnCl3, IRC
DOI: 10.14469/hpc/441 Metadata
Created: 2016-04-28 11:25
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 | 9MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/2014 | Computation data for Total Synthesis of (+)-Lophirone H and its Pentamethylether Utilizing an Oxonium-Prins Cyclisation |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.14469/ch/192284 | TS1 for cis ring fusion |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C17H17O2.3ClH.Sn/c18-17-12-5-4-11-16(17)14-19-13-7-6-10-15-8-2-1-3-9-15;;;;/h1-6,8-12,14,18H,7,13H2;3*1H;/q;;;;+4/p-4/b10-6+;;;; |
inchikey | KJFYUSKETANUNG-MFFFABBQSA-J |