DOI: 10.14469/hpc/4322 Metadata

Created: 2018-05-31 07:07

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	10MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	0	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
TS214b.gif	3MB	image/gif	Animation of reaction profile
TS214b_tot_ener.svg	110KB	image/svg+xml	IRC Energy profile
TS214b_rms_gnorm.svg	114KB	image/svg+xml	IRC gradient norm profile
TS214b_DM.svg	108KB	image/svg+xml	IRC Dipole moment profile

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)14-7-9-15(10-8-14)17-12-11-13-5-3-2-4-6-13;1-2/h2-10,12H,11H2,1H3;/b17-12+;
inchikey	FLFAIZWJNGQAPR-KCUXUEJTSA-N

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