DOI: 10.14469/hpc/4317 Metadata

Created: 2018-05-30 19:28

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	7MB	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'
TS15H_tot_ener.svg	104KB	image/svg+xml	IRC energy profile
TS215H_DM.svg	109KB	image/svg+xml	IRC dipole moment profile
TS15H_rms_gnorm.svg	106KB	image/svg+xml	IRC gradient norm profile
TS215H.gif	2MB	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/c1-12(13-6-4-3-5-7-13)17-15-10-8-14(9-11-15)16(18)19-2;1-2/h3-11H,1-2H3;/b17-12-;
inchikey	IGFQMENSJHODFI-HBPAQXCTSA-N

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