6,25-Diiodotridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene (C42H16I2) - #2147

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 B1u 0 -0.094 eV
LUMO+2 B2g 0 -1.014 eV
LUMO+1 B1u 0 -1.137 eV
LUMO ● Au 0 -1.155 eV
HOMO ● B3g 2 -6.813 eV
HOMO-1 B2g 2 -6.902 eV
HOMO-2 Au 2 -7.425 eV
HOMO-3 B3g 2 -8.173 eV
HOMO-4 B1u 2 -8.196 eV
HOMO-5 B3g 2 -8.562 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -60004.77

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 19:07:27

Added 2026-09-15 08:08:28

Legacy ID None

System

Full Name 6,25-Diiodotridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene

Short Name CID135020764

PubChem CID 135020764

Formula C42H16I2

Mass 774.4 u

Point Group D2h

Orientation yx

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
2147 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM