DOI: 10.14469/hpc/10762 Metadata

Created: 2022-08-01 06:47

Last modified: 2022-08-04 09:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gassian 16 calculation

Files

Filename	Size	Type	Description
me-me.log	7MB	chemical/x-gaussian-log	IRC calculation
me-me_tot_ener.svg	121KB	image/svg+xml	IRC energy profile
me-me_rms_gnorm.svg	107KB	image/svg+xml	IRC Gradient norm profile
me-me_dihedral1.svg	108KB	image/svg+xml	IRC dihedral profile CH2-CH2
me-me_dihedral2.svg	118KB	image/svg+xml	IRC dihedral profile CH2'-CH2'
me-me.gjf	2KB	chemical/x-gaussian-input	Gaussian input file

Member of collection / collaboration

DOI	Description
10.14469/hpc/10761	Atropisomerisation in methylene-methylene-polysiphenol

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H14O4/c17-11-5-7-1-2-8-6-12(18)16(20)10-4-3-9(15(11)19)13(7)14(8)10/h5-6,17-20H,1-4H2
inchikey	FCIGGQNOBXLNBH-UHFFFAOYSA-N

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