DOI: 10.14469/hpc/4284 Metadata

Created: 2018-05-25 07:33

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	699KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	21MB	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/h3-12H,1H2,2H3;/t12-;/m0./s1
inchi	InChI=1S/C16H15N3O2/c1-21-16(20)13-7-9-14(10-8-13)19-15(11-18-17)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1
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/h3-12H,1H2,2H3;/t12-;/m0./s1
inchikey	BSVNHIDMBWPSGC-YDALLXLXSA-N
inchikey	CHMHJZJEIKZMDK-HNNXBMFYSA-N
inchikey	BSVNHIDMBWPSGC-YDALLXLXSA-N

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