DOI: 10.14469/hpc/8371 Metadata

Created: 2021-07-02 08:32

Last modified: 2021-07-21 07:29

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	705KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	46MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	application/xml	Optimised geometry
wavefunction.wfn	2MB	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/C10H17O2.CF3O3S/c1-11-8-2-4-9-6-7-10(12-9)5-3-8;2-1(3,4)8(5,6)7/h9-10H,2-7H2,1H3;/t9-,10+;
inchi	InChI=1S/C10H17O2.CF3O3S/c1-11-10-6-4-8-2-3-9(5-7-10)12(8)10;2-1(3,4)8(5,6)7/h8-9H,2-7H2,1H3;/t8-,9+,10-;
inchi	InChI=1S/C10H17O2.CF3O3S/c1-11-8-2-4-9-6-7-10(12-9)5-3-8;2-1(3,4)8(5,6)7/h9-10H,2-7H2,1H3;/t9-,10+;
inchikey	CXQKZGOCKCEYRU-JMVWIVNTSA-N
inchikey	JNMVGGWZLINMFY-ISZLRMIESA-N
inchikey	CXQKZGOCKCEYRU-JMVWIVNTSA-N

Edit