Enantiopure Synthesis of [5]Helicene Based Molecular Lemniscates and their use in Chiroptical Materials: ORCA Calculations

DOI: 10.14469/hpc/13570 Metadata

Created: 2024-01-06 09:23

Last modified: 2024-01-08 06:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Dan Pantoș

Description

ORCA Calculations

Member of collection / collaboration

DOIDescription
10.14469/hpc/3901 Enantiopure Synthesis of [5]Helicene Based Molecular Lemniscates and their use in Chiroptical Materials

Members

DOIDescription
10.14469/hpc/13571 M4camb3lypo [(M,M)-8, cam-b3lyp/def2-TZVP]
10.14469/hpc/13572 M4camb3lyposmd [(M,M)-8, cam-b3lyp/def2-TZVP/SMD(CHCl3)]
10.14469/hpc/13573 M4camb3lypTDDFTaosmd [(M,M)-8, cam-b3lyp/def2-QZVP/sTDDFT]
10.14469/hpc/13574 M4camb3lyposmdfreqs [(M,M)-8, cam-b3lyp/def2-TZVP(-f)/SMD(CHCl3)]

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