DOI: 10.14469/hpc/15656 Metadata

Created: 2026-01-04 10:10

Last modified: 2026-01-04 21:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

ORCA 6.1 calculation

Files

Filename	Size	Type	Description
CALNIP-triplet_fake.out	4MB	application/octet-stream	Gaussian Fake output
CALNIP-triplet.out	19MB	application/octet-stream	ORCA output
CALNIP.out	6MB	application/octet-stream	Singlet state

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/2C27H36N2.2C7H8.2C6H18NSi2.2Fe.2K/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-7-5-3-2-4-6-7;2*1-8(2,3)7-9(4,5)6;;;;/h2*9-16,18-21H,1-8H3;2*2-6H,1H3;2*1-6H3;;;;/q;;;;2*-1;;;2*+1
inchikey	QYZRKTSYCLCGJL-UHFFFAOYSA-N

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