2,3-Dibromotetracene (C18H10Br2) - #1778

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 A1 0 0.617 eV
LUMO+2 B2 0 0.147 eV
LUMO+1 A2 0 0.013 eV
LUMO ● B2 0 -1.655 eV
HOMO ● A2 2 -6.595 eV
HOMO-1 B2 2 -8.073 eV
HOMO-2 A2 2 -8.234 eV
HOMO-3 B1 2 -9.282 eV
HOMO-4 B2 2 -9.285 eV
HOMO-5 A2 2 -9.470 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -158916.03

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:54:58

Legacy ID None

System

Full Name 2,3-Dibromotetracene

Short Name 2,3-dibromotetracene

Formula C18H10Br2

Mass 386.1 u

Point Group C2v

Orientation zx

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
1778 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM