2-Azulen-2-ylazulene (C20H14) - #1589

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 -0.021 eV
LUMO+2 B3 0 -0.276 eV
LUMO+1 B1 0 -0.498 eV
LUMO ● B2 0 -1.623 eV
HOMO ● A 2 -6.675 eV
HOMO-1 B1 2 -6.832 eV
HOMO-2 B3 2 -6.867 eV
HOMO-3 B2 2 -8.664 eV
HOMO-4 A 2 -10.024 eV
HOMO-5 B3 2 -10.041 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20952.87

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:01:07

Legacy ID None

System

Full Name 2-Azulen-2-ylazulene

Short Name bisazulene

Formula C20H14

Mass 254.3 u

Point Group D2

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
1589 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM