Hexadecacyclo[28.14.2.1^{5,9}.1^{18,34}.0^{3,26}.0^{11,24}.0^{13,22}.0^{16,21}.0^{19,32}.0^{20,29}.0^{23,28}.0^{27,45}.0^{31,40}.0^{33,38}.0^{42,46}.0^{25,48}]octatetraconta-1,3,5,7,9,11(24),12,14,16,18,20(29),21,23(28),25(48),26,30,32,34(47),35,37,39,41,43,45-tetracosaene (C48H18) - #2180

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 Au 0 -0.204 eV
LUMO+2 B1u 0 -0.430 eV
LUMO+1 B2g 0 -1.357 eV
LUMO ● Au 0 -2.509 eV
HOMO ● B3g 2 -5.214 eV
HOMO-1 B1u 2 -6.321 eV
HOMO-2 B2g 2 -7.460 eV
HOMO-3 B3g 2 -7.567 eV
HOMO-4 Au 2 -7.671 eV
HOMO-5 B2g 2 -8.299 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50056.07

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 05:17:26

Added 2026-09-15 08:39:05

Legacy ID None

System

Full Name Hexadecacyclo[28.14.2.1^{5,9}.1^{18,34}.0^{3,26}.0^{11,24}.0^{13,22}.0^{16,21}.0^{19,32}.0^{20,29}.0^{23,28}.0^{27,45}.0^{31,40}.0^{33,38}.0^{42,46}.0^{25,48}]octatetraconta-1,3,5,7,9,11(24),12,14,16,18,20(29),21,23(28),25(48),26,30,32,34(47),35,37,39,41,43,45-tetracosaene

Short Name [4]-rhombene

PubChem CID 86111095

Formula C48H18

Mass 594.7 u

Point Group D2h

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
2180 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM