CAZFUE, candidate for smallest angle at 4-coordinate carbon, 48

DOI: 10.14469/hpc/11146 Metadata

Created: 2022-09-11 05:44

Last modified: 2022-09-11 06:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
CAZFUE01.gjf 1KB chemical/x-gaussian-input Gaussian input file
CAZFUE01.log 812KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11148 What is the largest angle possible at 4-coordinate carbon?

Subject Keywords

KeywordValue
Gibbs_Energy -572.566442
inchi InChI=1S/C12H10N2/c1-10-3-4-12(7-14)9(11(10,12)2)5-8(10)6-13/h3-5,9H,1-2H3/t9-,10+,11-,12+/m1/s1
inchi InChI=1S/C12H10N2/c1-11-5-3-10(8-14)12(11,2)6-4-9(11)7-13/h3-6H,1-2H3/t11-,12-/m0/s1
inchi InChI=1S/C12H10N2/c1-10-3-4-12(7-14)9(11(10,12)2)5-8(10)6-13/h3-5,9H,1-2H3/t9-,10+,11-,12+/m1/s1
inchikey ISVVEFGQHDWTJR-RYUDHWBXSA-N
inchikey IVXSGFHYVVRRDP-KXNHARMFSA-N

Edit