DOI: 10.14469/hpc/4017 Metadata

Created: 2018-04-07 07:18

Last modified: 2023-06-13 14:27

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	34MB	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/12683	Spivey

Subject Keywords

Keyword	Value
inchi	InChI=1S/C17H18NO2.Cl/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19;/h1-3,5-11,13,19H,4,12,18H2;/b5-3+;
inchi	InChI=1S/C17H18ClNO2/c18-22-21-17-7-2-1-6-15(17)13-20-12-4-3-5-14-8-10-16(19)11-9-14/h1-3,5-11,13H,4,12,19H2/b5-3+
inchi	InChI=1S/C17H18NO2.Cl/c18-16-10-8-14(9-11-16)5-3-4-12-20-13-15-6-1-2-7-17(15)19;/h1-3,5-11,13,19H,4,12,18H2;/b5-3+;
inchikey	LECAGYYBLBHNMY-WGCWOXMQSA-N
inchikey	QXXRTUXMJGNCJR-HWKANZROSA-N
inchikey	LECAGYYBLBHNMY-WGCWOXMQSA-N

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