2,3-Dimethoxytetracene (C20H16O2) - #1255

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 B2 0 1.793 eV
LUMO+2 B2 0 0.795 eV
LUMO+1 A2 0 0.643 eV
LUMO ● B2 0 -1.017 eV
HOMO ● A2 2 -6.114 eV
HOMO-1 B2 2 -7.310 eV
HOMO-2 A2 2 -7.796 eV
HOMO-3 B2 2 -8.852 eV
HOMO-4 A2 2 -9.137 eV
HOMO-5 A2 2 -10.007 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25081.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:47:48

Legacy ID None

System

Full Name 2,3-Dimethoxytetracene

Short Name 2,3-dimethoxytetracene

Formula C20H16O2

Mass 288.3 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
1255 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM