BeC(2-) 7Σ, CCSD(T)/Def2-TZVPP, stretch = 182 cm-1

DOI: 10.14469/hpc/6616 Metadata

Created: 2020-01-03 08:36

Last modified: 2020-01-03 10:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 343 chemical/x-gaussian-input Gaussian input file
gaussian.log 504KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 208KB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 146 application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/6599 Comment on "Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces". The heptet states for related molecules.

Subject Keywords

KeywordValue
Gibbs_Energy -52.222406
inchi InChI=1S/CH4.Be/h1H4;
inchi InChI=1S/C.Be
inchikey XBJYWZKBHDUHGE-UHFFFAOYSA-N
inchikey XVEIBXUUZDKMSQ-UHFFFAOYSA-N

Edit