DOI: 10.14469/hpc/4934 Metadata

Created: 2019-01-07 09:01

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Computed Electronic circular dichroism spectra

Files

Filename	Size	Type	Description
ECD-M.tif	1MB	image/tiff	Calculated ECD spectra for (M) configuration
ECD-M.xlsx	43KB	application/vnd.openxmlformats-officedocument.spreadsheetml.sheet	Calculated ECD spectra for (M) configuration

Member of collection / collaboration

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

Members

DOI	Description
10.14469/hpc/4001	(M,R,R,R,R)-4, cam-b3lyp/6-311+G(d,p)/SCRF=chloroform, , nstates=120
10.14469/hpc/3999	(M,R,R,R,R)-4, m062x/6-311+G(d,p)/SCRF=chloroform, D2-symmetry, nstates=120
10.14469/hpc/3940	(P,S,S,S,S)-4; MN15L/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125
10.14469/hpc/4000	(M,R,R,R,R)-4, wB97XD/6-311+G(d,p)/SCRF=chloroform, TD-DFT, nstates=120
10.14469/hpc/3941	(P,S,S,S,S)-4; M062X/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125
10.14469/hpc/3942	(P,S,S,S,S)-4; TPSSh/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=150
10.14469/hpc/3939	(P,S,S,S,S)-4; b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125
10.14469/hpc/3963	(P,S,S,S,S)-4; ωB97XD/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=120
10.14469/hpc/3938	(P,S,S,S,S)-4; CAM-b3lyp+DG3BJ/6-311+G(d,p)/SCRF=chloroform, TD-DFT, Nstates=125

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