1,2-Dimethoxycoronene (C26H16O2) - #1771

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 A 0 0.614 eV
LUMO+2 B 0 0.558 eV
LUMO+1 A 0 -0.596 eV
LUMO ● B 0 -0.634 eV
HOMO ● B 2 -6.748 eV
HOMO-1 A 2 -6.841 eV
HOMO-2 B 2 -8.211 eV
HOMO-3 A 2 -8.417 eV
HOMO-4 A 2 -8.811 eV
HOMO-5 B 2 -8.925 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31304.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:52:03

Legacy ID None

System

Full Name 1,2-Dimethoxycoronene

Short Name 1,2-dimethoxycoronene

Formula C26H16O2

Mass 360.4 u

Point Group C2

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

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Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1771 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM