DOI: 10.14469/hpc/10720 Metadata

Created: 2022-07-27 06:15

Last modified: 2022-07-28 16:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-14.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14.log	9MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	6MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
dibromo_tot_ener.svg	123KB	image/svg+xml	IRC energy profile
dibromo_mol_prop.svg	126KB	image/svg+xml	IRC Dipole moment profile
dibromo_rms_gnorm.svg	129KB	image/svg+xml	IRC Gradient norm profile, showing "hidden atropisomer"
dibromo_mol_prop2.svg	131KB	image/svg+xml	IRC Dihedral profile about biaryl axis
dibromo_mol_prop1.svg	126KB	image/svg+xml	IRC Dihedral profile about CH2-CH2 axis

Member of collection / collaboration

DOI	Description
10.14469/hpc/10736	Atropisomerisation in dibromopolysiphenol

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H10Br2O4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2
inchikey	SYHMQWZYWWUQBA-UHFFFAOYSA-N

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