DOI: 10.14469/hpc/4309 Metadata

Created: 2018-05-29 08:52

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	998KB	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/c1-12(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-;
inchi	InChI=1S/C16H15N3O2/c1-11(14-5-3-4-6-15(14)22-19-17)18-13-9-7-12(8-10-13)16(20)21-2/h3-10H,1-2H3/b18-11-
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
inchikey	GRVCVXRRPGELDC-WQRHYEAKSA-N
inchikey	IGFQMENSJHODFI-HBPAQXCTSA-N

Edit