DOI: 10.14469/hpc/8132 Metadata

Created: 2021-04-26 11:50

Last modified: 2023-06-13 14:28

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	43MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	8MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	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/C20H21/c1-3-7-16(8-4-1)15-20(18-11-12-18)14-13-19(20)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-,20-/m0/s1
inchi	InChI=1S/C20H21/c1-3-8-17(9-4-1)12-7-13-20(19-14-15-19)16-18-10-5-2-6-11-18/h1-6,8-12,16,19H,7,13-15H2/b20-16-
inchi	InChI=1S/C20H21/c1-3-7-16(8-4-1)15-20(18-11-12-18)14-13-19(20)17-9-5-2-6-10-17/h1-10,15,18-19H,11-14H2/t19-,20-/m0/s1
inchikey	KCBGTSRIHSUQAL-PMACEKPBSA-N
inchikey	GRAWJFFYDKXTDU-SILNSSARSA-N
inchikey	KCBGTSRIHSUQAL-PMACEKPBSA-N

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