DOI: 10.14469/hpc/10354 Metadata

Created: 2022-04-12 12:58

Last modified: 2022-04-14 13:02

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
TFACET.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
TFACET.log	366KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/3702	An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Subject Keywords

Keyword	Value
Gibbs_Energy	-1053.436985
inchi	InChI=1S/2C2HF3O2/c2*3-2(4,5)1(6)7/h2*(H,6,7)
inchi	InChI=1S/C4H2F6O4/c5-3(6,7)1-11-15-13-2(4(8,9)10)14-16-12-1
inchi	InChI=1S/2C2HF3O2/c2*3-2(4,5)1(6)7/h2*(H,6,7)
inchikey	MGDLFWFPKRTWTP-UHFFFAOYSA-N
inchikey	WROMPOXWARCANT-UHFFFAOYSA-N

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