DOI: 10.14469/hpc/15644 Metadata

Created: 2025-12-24 08:03

Last modified: 2025-12-30 11:23

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
BAFHUQ-2-3-5-2.gjf	9KB	chemical/x-gaussian-input	Gaussian input file
BAFHUQ-2-3-5-2.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	462MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	21KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
Gibbs_Energy	-5255.846738
inchi	InChI=1S/2C26H40NP2.C6H6.2Sc/c2*1-17(2)28(18(3)4)25-15-21(9)11-13-23(25)27-24-14-12-22(10)16-26(24)29(19(5)6)20(7)8;1-2-4-6-5-3-1;;/h2*11-20H,1-10H3;1-6H;;/q2*-1;;2*+1
inchi	InChI=1S/2C26H40NP2.C6H6.2Sc/c2*1-17(2)28(18(3)4)25-15-21(9)11-13-23(25)27-24-14-12-22(10)16-26(24)29(19(5)6)20(7)8;1-2-4-6-5-3-1;;/h2*11-20H,1-10H3;1-6H;;/q2*-1;;2*-1/p+4
inchi	InChI=1S/2C26H40NP2.C6H6.2Sc/c2*1-17(2)28(18(3)4)25-15-21(9)11-13-23(25)27-24-14-12-22(10)16-26(24)29(19(5)6)20(7)8;1-2-4-6-5-3-1;;/h2*11-20H,1-10H3;1-6H;;/q2*-1;;2*+1
inchikey	JOTPKNPNEIMQRD-UHFFFAOYSA-R
inchikey	MSQZJYFHZGZFKD-UHFFFAOYSA-N

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