DOI: 10.14469/hpc/10728 Metadata

Created: 2022-07-27 20:17

Last modified: 2022-07-28 16:06

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-14-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14-3.log	6MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	5MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
difluoro_tot_ener.svg	111KB	image/svg+xml	IRC energy profile
difluoro_mol_dipole.svg	111KB	image/svg+xml	IRC, dipole moment profile
difluoro_rms_gnorm.svg	111KB	image/svg+xml	IRC, gradient norm profile
difluoro_mol_methylene.svg	111KB	image/svg+xml	IRC, methylene dihedral
difluoro_mol_diaryl.svg	116KB	image/svg+xml	IRC, diaryl dihedral

Member of collection / collaboration

DOI	Description
10.14469/hpc/10737	Atropisomerisation in difluoropolysiphenol

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H10F2O4/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	GKJOTESNYBMTJU-UHFFFAOYSA-N

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