12,24-Dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C22H12S2) - #1543

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 0.864 eV
LUMO+2 Bg 0 0.017 eV
LUMO+1 Au 0 -0.253 eV
LUMO ● Bg 0 -0.615 eV
HOMO ● Au 2 -6.971 eV
HOMO-1 Au 2 -7.203 eV
HOMO-2 Bg 2 -7.663 eV
HOMO-3 Bg 2 -8.565 eV
HOMO-4 Au 2 -8.586 eV
HOMO-5 Bg 2 -9.375 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44669.52

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:50:50

Legacy ID None

System

Full Name 12,24-Dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name CID59235944

Formula C22H12S2

Mass 340.5 u

Point Group C2h

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
1543 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM