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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
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

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