DOI: 10.14469/hpc/4278 Metadata

Created: 2018-05-24 07:46

Last modified: 2019-02-05 16:48

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	308KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	110MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
ts115-b3-qz-253.log	160KB	chemical/x-gaussian-log	Gaussian log file T=353

Member of collection / collaboration

DOI	Description
10.14469/hpc/4325	Table 9. Azide-alkene cycloaddition via Transition State 1

Subject Keywords

Keyword	Value
inchi	InChI=1S/C8H7N3O2.C8H8/c1-13-8(12)6-2-4-7(5-3-6)10-11-9;1-2-8-6-4-3-5-7-8/h2-5H,1H3;2-7H,1H2
inchikey	JWNDNJKXAFGODO-UHFFFAOYSA-N

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