DOI: 10.14469/hpc/6607 Metadata

Created: 2020-01-02 14:40

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

Filename	Size	Type	Description
input.gjf	340	chemical/x-gaussian-input	Gaussian input file
gaussian.log	343KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	208KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	383	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
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

Keyword	Value
Gibbs_Energy	-105.728464
inchi	InChI=1S/FH.Li/h1H;/q;+1/p-1
inchikey	PQXKHYXIUOZZFA-UHFFFAOYSA-M

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