HOQNEK NBO

DOI: 10.14469/hpc/15648 Metadata

Created: 2026-01-02 06:19

Last modified: 2026-01-02 07:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
HOQNEK.search3-6.gjf 7KB chemical/x-gaussian-input Gaussian input file
HOQNEK.search3-6.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 304MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 16KB chemical/x-cml Optimised geometry
HOQNEK.out 14MB application/octet-stream ORCA log file
HOQNEK_fake.out 1MB application/octet-stream Gaussian fake output

Member of collection / collaboration

DOIDescription
10.14469/hpc/15647 Molecules of the year 2025: Benzene-busting inverted sandwich.

Subject Keywords

KeywordValue
inchi InChI=1S/2C24H26N2.C6H6.2Ti/c2*1-15-11-17(3)23(18(4)12-15)25-21-9-7-8-10-22(21)26-24-19(5)13-16(2)14-20(24)6;1-2-4-6-5-3-1;;/h2*7-14H,1-6H3;1-6H;;/q2*-2;;2*+2
inchikey KVPISQFMXSMITJ-UHFFFAOYSA-N

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