Sucros35 CDCl3, wB98XD/Def2-TZVPPD Final NBO

DOI: 10.14469/hpc/8376 Metadata

Created: 2021-07-02 15:09

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

FilenameSizeTypeDescription
input.gjf 5KB chemical/x-gaussian-input Gaussian input file
gaussian.log 809KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 64MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 2MB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
inchikey CZMRCDWAGMRECN-UGDNZRGBSA-N

Edit