DOI: 10.14469/hpc/4159 Metadata

Created: 2018-05-12 16:50

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	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	31MB	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/C18H18O2/c1-13-6-8-14(9-7-13)12-15-10-11-20-18(15)16-4-2-3-5-17(16)19/h2-9,12,15,18H,10-11H2,1H3/t15-,18+/m1/s1
inchi	InChI=1S/C18H18O2/c1-15-9-11-16(12-10-15)6-4-5-13-20-14-17-7-2-3-8-18(17)19/h2-4,6-12,14H,5,13H2,1H3/b6-4+,17-14+
inchi	InChI=1S/C18H18O2/c1-13-6-8-14(9-7-13)12-15-10-11-20-18(15)16-4-2-3-5-17(16)19/h2-9,12,15,18H,10-11H2,1H3/t15-,18+/m1/s1
inchikey	VCZRSNASQTVILK-QAPCUYQASA-N
inchikey	FCHABTBIXVHXMR-AWPJKDDMSA-N
inchikey	VCZRSNASQTVILK-QAPCUYQASA-N

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