1,3,5-trifluoromethylphenylICC + Phenoxy, 1,2-TS
DOI: 10.14469/hpc/7767 Metadata
Created: 2021-01-04 09:30
Last modified: 2021-01-04 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 4KB | 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 | -1921.584719 |
inchi | InChI=1S/C9H2F9.C6H5O.C2I/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;7-6-4-2-1-3-5-6;1-2-3/h1-2H;1-5H; |
inchi | InChI=1S/C11H3F9I.C6H5O/c1-2-21-8-6(10(15,16)17)3-5(9(12,13)14)4-7(8)11(18,19)20;7-6-4-2-1-3-5-6/h3-4,21H;1-5H |
inchi | InChI=1S/C9H2F9.C6H5O.C2I/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18;7-6-4-2-1-3-5-6;1-2-3/h1-2H;1-5H; |
inchikey | SENMDURFHDSPBC-UHFFFAOYSA-N |
inchikey | NSMFHTCHWHQQRS-UHFFFAOYSA-N |