Hexacoordinate carbon as neutral triplet with C5 symmetry, wfn freq

DOI: 10.14469/hpc/2871 Metadata

Created: 2017-08-09 09:46

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 584KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 657KB chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3364 Hexacoordinate carbon and pentacoordinate Nitrogen

Subject Keywords

KeywordValue
inchi InChI=1S/C11H16/c1-6-7(2)10(4)8-9(6,3)11(8,10)5/h8H,1-5H3/t8-,9-,10+,11+
inchi InChI=1S/C11H16/c1-6-7(2)9(4)10(5)8(6,3)11(6,7,9)10/h11H,1-5H3/t6-,7+,8-,9+,10-
inchi InChI=1S/C11H16/c1-6-7(2)10(4)8-9(6,3)11(8,10)5/h8H,1-5H3/t8-,9-,10+,11+
inchikey RTFIBZIGHCMARZ-FDNPJPRYSA-N
inchikey XZTZXCXXDKNUOT-BIPATUIKSA-N
inchikey RTFIBZIGHCMARZ-FDNPJPRYSA-N

Edit