6,13-Bis(3-methylphenyl)pentacene (C36H26) - #1800

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 Ag 0 0.797 eV
LUMO+2 Au 0 0.276 eV
LUMO+1 Ag 0 0.066 eV
LUMO ● Au 0 -1.587 eV
HOMO ● Ag 2 -5.862 eV
HOMO-1 Au 2 -7.375 eV
HOMO-2 Ag 2 -7.802 eV
HOMO-3 Ag 2 -8.220 eV
HOMO-4 Au 2 -8.239 eV
HOMO-5 Ag 2 -8.441 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37740.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:02:20

Legacy ID None

System

Full Name 6,13-Bis(3-methylphenyl)pentacene

Short Name 6,13-bis(m-tolyl)pentacene

Formula C36H26

Mass 458.6 u

Point Group Ci

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
1800 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM