Anthracene-9,10-dione (C14H8O2) - #1442

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 B1g 0 0.647 eV
LUMO+2 Au 0 0.312 eV
LUMO+1 B2u 0 -0.720 eV
LUMO ● B3g 0 -1.865 eV
HOMO ● B3g 2 -8.982 eV
HOMO-1 B1g 2 -8.985 eV
HOMO-2 B2g 2 -9.030 eV
HOMO-3 Au 2 -9.103 eV
HOMO-4 B2u 2 -9.299 eV
HOMO-5 B3u 2 -9.450 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18730.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:24:13

Legacy ID None

System

Full Name Anthracene-9,10-dione

Short Name AQ

Formula C14H8O2

Mass 208.2 u

Point Group D2h

Orientation xz

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
1442 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM