DOI: 10.14469/hpc/8368 Metadata

Created: 2021-07-01 06:05

Last modified: 2021-07-21 07:28

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	7KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/8374	Two record breakers for the anomeric effect; one real, the other not.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C9H15O2.CF3O3S/c10-7-1-3-8-5-6-9(11-8)4-2-7;2-1(3,4)8(5,6)7/h8-10H,1-6H2;/t8-,9+;
inchi	InChI=1S/C10H15F3O5S/c11-10(12,13)19(14,15)17-20-16-9-5-3-7-1-2-8(4-6-9)18(7)9/h7-8H,1-6H2/t7-,8+,9-
inchi	InChI=1S/C9H15O2.CF3O3S/c10-7-1-3-8-5-6-9(11-8)4-2-7;2-1(3,4)8(5,6)7/h8-10H,1-6H2;/t8-,9+;
inchikey	PTWDKZDHJZIWNG-UFIFRZAQSA-N
inchikey	XMGRYXOXLGXVPU-AYMMMOKOSA-N
inchikey	PTWDKZDHJZIWNG-UFIFRZAQSA-N

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