Tetracene-5,12-dione (C18H10O2) - #1626

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 A2 0 0.249 eV
LUMO+2 B1 0 0.224 eV
LUMO+1 B1 0 -1.189 eV
LUMO ● A2 0 -1.723 eV
HOMO ● A2 2 -7.905 eV
HOMO-1 B1 2 -8.687 eV
HOMO-2 B2 2 -8.952 eV
HOMO-3 A2 2 -8.975 eV
HOMO-4 B1 2 -9.133 eV
HOMO-5 A1 2 -9.341 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22911.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:08:59

Legacy ID None

System

Full Name Tetracene-5,12-dione

Short Name TQ

Formula C18H10O2

Mass 258.3 u

Point Group C2v

Orientation zy

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
1626 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM