Ti_Et_Cl3_dmpe NMR
DOI: 10.14469/hpc/2888 Metadata
Created: 2017-08-11 10:27
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 | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 74KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 32MB | 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 |
---|---|
inchi | InChI=1S/C6H16P2.C2H5.3ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;;/h5-6H2,1-4H3;1H2,2H3;3*1H;/q;;;;;+3/p-3 |
inchi | InChI=1S/C6H16P2.C2H5.3ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;;/h5-6H2,1-4H3;1H2,2H3;3*1H;/q;;;;;+1/p-1 |
inchi | InChI=1S/C6H16P2.C2H5.3ClH.Ti/c1-7(2)5-6-8(3)4;1-2;;;;/h5-6H2,1-4H3;1H2,2H3;3*1H;/q;;;;;+3/p-3 |
inchikey | OQGKMOPMBNXJDQ-UHFFFAOYSA-K |
inchikey | ZLCKPPQLLNVYPO-UHFFFAOYSA-M |
inchikey | OQGKMOPMBNXJDQ-UHFFFAOYSA-K |