2,7-Dibromopyrene (C16H8Br2) - #1780

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 B3g 0 0.908 eV
LUMO+2 B2g 0 0.396 eV
LUMO+1 B1u 0 -0.304 eV
LUMO ● Au 0 -1.157 eV
HOMO ● B3g 2 -7.328 eV
HOMO-1 B2g 2 -7.810 eV
HOMO-2 B1u 2 -8.972 eV
HOMO-3 B1u 2 -9.302 eV
HOMO-4 Au 2 -9.669 eV
HOMO-5 B1g 2 -9.767 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -156810.42

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:55:30

Legacy ID None

System

Full Name 2,7-Dibromopyrene

Short Name 2,7-dibromopyrene

Formula C16H8Br2

Mass 360.0 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
1780 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM