TS2 for cis ring fusion, SnCl3, IRC
DOI: 10.14469/hpc/438 Metadata
Created: 2016-04-27 14:24
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | 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/192067 | TS2 for cis ring fusion, SnCl3 |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C17H17O2.3ClH.Sn/c18-16-9-5-4-8-15(16)17-14(10-11-19-17)12-13-6-2-1-3-7-13;;;;/h1-9,12,14,17-18H,10-11H2;3*1H;/q;;;;+4/p-4/t14-,17-;;;;/m0..../s1 |
inchikey | IDPGFIHVQCESQT-SAAVCCAESA-J |