DOI: 10.14469/hpc/5701 Metadata

Created: 2019-05-29 10:15

Last modified: 2019-06-02 09:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	325	chemical/x-gaussian-input	Gaussian input file
gaussian.log	311KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	241KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	363	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/5691	Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕.

Subject Keywords

Keyword	Value
Gibbs_Energy	-79.283111
inchi	InChI=1S/BN/c1-2
inchikey	PZNSFCLAULLKQX-UHFFFAOYSA-N

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