DOI: 10.14469/hpc/4349 Metadata

Created: 2018-05-31 14:22

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	18MB	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'
TS214a_tot_ener.svg	102KB	image/svg+xml	IRC Energy profile
TS214a_rms_gnorm.svg	110KB	image/svg+xml	IRC gradient norm profile
TS214a_DM.svg	114KB	image/svg+xml	IRC Dipole moment profile
TS214a.gif	3MB	image/gif	IRC animation

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/h2-11H,12H2,1H3;
inchikey	PDILFDYKSSOGJL-UHFFFAOYSA-N

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