4,12,21,29-Tetramethylundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene (C44H28) - #2128

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 Au 0 0.355 eV
LUMO+2 Bu 0 -0.309 eV
LUMO+1 Ag 0 -0.594 eV
LUMO ● Bg 0 -0.890 eV
HOMO ● Bu 2 -6.253 eV
HOMO-1 Au 2 -6.795 eV
HOMO-2 Bg 2 -7.186 eV
HOMO-3 Bg 2 -7.901 eV
HOMO-4 Ag 2 -8.040 eV
HOMO-5 Au 2 -8.314 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -46070.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:34:15

Added 2026-09-15 07:50:06

Legacy ID None

System

Full Name 4,12,21,29-Tetramethylundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene

Short Name CID102523949

Formula C44H28

Mass 556.7 u

Point Group C2h

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2128 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM