5,13,20,28-Tetrathiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene (C26H12S4) - #1815

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 0.615 eV
LUMO+2 Bg 0 0.066 eV
LUMO+1 Au 0 0.015 eV
LUMO ● Bg 0 -1.162 eV
HOMO ● Au 2 -6.495 eV
HOMO-1 Bg 2 -7.335 eV
HOMO-2 Au 2 -7.427 eV
HOMO-3 Au 2 -7.924 eV
HOMO-4 Bg 2 -8.147 eV
HOMO-5 Bg 2 -8.764 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -70489.06

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:09:53

Legacy ID None

System

Full Name 5,13,20,28-Tetrathiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6,8,10,15,17,19(27),21,23,25,29-tridecaene

Short Name CID102189386

Formula C26H12S4

Mass 452.6 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
1815 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM