VAJHAP, candidate for largest angle at 4-coordinate carbon, 164 (54.5 deviant from tetrahedral), C2

DOI: 10.14469/hpc/11143 Metadata

Created: 2022-09-10 18:59

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
VAJHAP.gjf 1KB chemical/x-gaussian-input Gaussian input file
VAJHAP.log 279KB chemical/x-gaussian-log Gaussian log file
VAJHAP.fchk 9MB 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 -424.965645
inchi InChI=1S/C11H10/c1-2-4-8-7(3-1)9-5-11(9)6-10(8)11/h1-4,9-10H,5-6H2/t9-,10-,11+/m0/s1
inchikey AMKTWDDHZREJTB-GARJFASQSA-N

Edit