DOI: 10.14469/hpc/13936 Metadata

Created: 2024-03-22 14:22

Last modified: 2024-04-30 13:05

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
QIXREW-2-5-7.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
QIXREW-2-5-7.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	153MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	234MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/14092	Detecting anomeric effects in tetrahedral boron bearing four oxygen substituents.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C15H17BF3O4.2C6H15P.CO.Rh/c1-12(2)13(3,4)22-16(21-12)20-10-14(23-16,15(17,18)19)11-8-6-5-7-9-11;2*1-4-7(5-2)6-3;1-2;/h5-9H,1-4H3;2*4-6H2,1-3H3;;/q;;;;-2/p+2/t14-;;;;/m1..../s1
inchi	InChI=1S/C15H17BF3O4.2C6H15P.CO.Rh/c1-12(2)13(3,4)22-16(21-12)20-10-14(23-16,15(17,18)19)11-8-6-5-7-9-11;2*1-4-7(5-2)6-3;1-2;/h5-9H,1-4H3;2*4-6H2,1-3H3;;/t14-;;;;/m1..../s1
inchikey	JPKMHFGLLJGTPM-WGVOJFRMSA-P
inchikey	PLGBADQIRGHOBZ-WGVOJFRMSA-N

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