2,7-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole (C16H12S2) - #1541

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 Bu 0 1.271 eV
LUMO+2 Bg 0 0.839 eV
LUMO+1 Au 0 0.605 eV
LUMO ● Bg 0 -0.184 eV
HOMO ● Au 2 -6.893 eV
HOMO-1 Au 2 -7.382 eV
HOMO-2 Bg 2 -8.151 eV
HOMO-3 Bg 2 -8.839 eV
HOMO-4 Au 2 -9.365 eV
HOMO-5 Bg 2 -10.454 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38448.11

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:50:22

Legacy ID None

System

Full Name 2,7-Dimethyl-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID58131948

Formula C16H12S2

Mass 268.4 u

Point Group C2h

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1541 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM