Me3P-CC Dimerisation, Def2-TZVPPD/SCRF=DCM, G = -1074.249573 DG = 34.5
DOI: 10.14469/hpc/8150 Metadata
Created: 2021-04-30 18:01
Last modified: 2021-05-04 07:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 448KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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 | -1074.249573 |
inchi | InChI=1S/C10H20P2/c1-11(2,3)9-7-8-10-12(4,5)6/h11-12H,1-6H3 |
inchi | InChI=1S/2C5H10P/c2*1-5-6(2,3)4/h2*6H,2-4H3 |
inchi | InChI=1S/C10H20P2/c1-11(2,3)9-7-8-10-12(4,5)6/h11-12H,1-6H3 |
inchikey | LXVWXHAOEKSNJJ-UHFFFAOYSA-N |
inchikey | JIFFDGULAKELDT-UHFFFAOYSA-N |