DOI: 10.14469/hpc/5967 Metadata

Created: 2019-07-26 09:58

Last modified: 2019-07-26 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Luis Casarrubios

Description

Gaussian 16 calculations

Files

Filename	Size	Type	Description
cl-Ph-azide.fchk	2MB	chemical/x-gaussian-checkpoint	Gaussian file
cl-Ph-azide(G=-855.544865).log	138KB	chemical/x-gaussian-log	Gaussian file
cl-Ph-azide.com	967	application/x-msdos-program	Gaussian file
cl-Ph-azide.gjf	967	chemical/x-gaussian-input	Gaussian file
ketone-b.fchk	1MB	chemical/x-gaussian-checkpoint	Gaussian files
urea-g16.fchk	669KB	chemical/x-gaussian-checkpoint	Gaussian files
water-g16.fchk	141KB	chemical/x-gaussian-checkpoint	Gaussian files
ketone-b(G=-231.272462).log	103KB	chemical/x-gaussian-log	Gaussian files
ketone(G=-231.271582).log	103KB	chemical/x-gaussian-log	Gaussian files
urea-g16(G=-225.339832).log	79KB	chemical/x-gaussian-log	Gaussian files
water-g16(G=-76.466882).log	46KB	chemical/x-gaussian-log	Gaussian files
ketone-b.com	803	application/x-msdos-program	Gaussian files
ketone.com	793	application/x-msdos-program	Gaussian files
urea.com	622	application/x-msdos-program	Gaussian files
water.com	349	application/x-msdos-program	Gaussian files
ketone.fchk	152	chemical/x-gaussian-checkpoint	Gaussian files

Member of collection / collaboration

DOI	Description
10.14469/hpc/5966	DFT calculations for model systems for cycloaddition/cycloelimination reactions

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H4ClN3/c7-5-1-3-6(4-2-5)9-10-8/h1-4H
inchi	InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
inchi	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchi	InChI=1S/H2O/h1H2
inchikey	XLYOFNOQVPJJNP-UHFFFAOYSA-N
inchikey	HZVGOEUGZJFTNN-UHFFFAOYSA-N
inchikey	XSQUKJJJFZCRTK-UHFFFAOYSA-N
inchikey	FUSUHKVFWTUUBE-UHFFFAOYSA-N

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