Dodecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene (C42H20) - #2280

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.152 eV
LUMO+2 A 0 -0.387 eV
LUMO+1 A 0 -0.792 eV
LUMO ● A 0 -1.026 eV
HOMO ● A 2 -6.578 eV
HOMO-1 A 2 -6.783 eV
HOMO-2 A 2 -7.428 eV
HOMO-3 A 2 -7.727 eV
HOMO-4 A 2 -8.288 eV
HOMO-5 A 2 -8.339 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43866.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 21:01:21

Added 2026-09-15 10:13:10

Legacy ID None

System

Full Name Dodecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene

Short Name CID21087974

Formula C42H20

Mass 524.6 u

Point Group C1

Orientation xy

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
2280 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM