DOI: 10.14469/hpc/7984 Metadata

Created: 2021-03-09 09:01

Last modified: 2021-03-09 10:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	22MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Associated DOIs

Current dataset ...	DOI	Description
isReferencedBy	10.14469/hpc/6216	Experimental measurement of NMR shifts for Cumyl ethyl malonate

Subject Keywords

Keyword	Value
Gibbs_Energy	-844.856852
inchi	InChI=1S/C14H18O4/c1-4-17-12(15)10-13(16)18-14(2,3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
inchikey	KKOOECZDSKSVIG-UHFFFAOYSA-N

Edit