DOI: 10.14469/hpc/4316 Metadata

Created: 2018-05-30 19:09

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	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	13MB	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/4326	Table 10. Dinitrogen Cycloelimination via Transition State 2

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H15NO2.N2/c1-19-16(18)13-7-9-14(10-8-13)17-11-15(17)12-5-3-2-4-6-12;1-2/h2-10,15H,11H2,1H3;/t15-,17-;/m0./s1
inchikey	YDTZMEUPUCXYBH-NBLXOJGSSA-N

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