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

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 B2 0.000 2.417 eV
▸ S2 B1 0.027 2.535 eV
▸ S3 B3 0.651 3.290 eV
▸ S4 A 0.000 3.882 eV
▸ S5 B1 0.000 4.224 eV
▸ S6 B2 0.000 4.329 eV
▸ S7 B2 0.000 4.492 eV
▸ S8 B3 3.543 4.753 eV
▸ S9 B1 0.166 4.774 eV
▸ S10 A 0.000 4.915 eV
▸ S11 A 0.000 5.087 eV
▸ S12 B3 0.328 5.163 eV
▸ S13 B1 0.064 6.049 eV
▸ S14 B2 0.000 6.065 eV
▸ S15 B2 0.001 6.108 eV
▸ S16 B1 0.000 6.118 eV
▸ S17 A 0.000 6.184 eV
▸ S18 B3 0.297 6.295 eV
▸ S19 A 0.000 6.371 eV
▸ S20 B3 0.000 6.378 eV
▸ S21 B2 0.000 6.571 eV
▸ S22 B3 0.037 6.595 eV
▸ S23 A 0.000 6.598 eV
▸ S24 B1 0.193 6.604 eV
▸ S25 B1 0.000 6.703 eV
▸ S26 B3 0.000 6.792 eV
▸ S27 B2 0.000 6.794 eV
▸ S28 B2 0.001 6.894 eV
▸ S29 B3 0.048 6.897 eV
▸ S30 A 0.000 6.911 eV
▸ S31 B2 0.000 6.932 eV
▸ S32 B1 0.000 6.936 eV
▸ S33 A 0.000 6.993 eV
▸ S34 B1 0.717 7.040 eV
▸ S35 B2 0.000 7.056 eV
▸ S36 A 0.000 7.087 eV
▸ S37 B3 0.000 7.088 eV
▸ S38 B3 0.000 7.113 eV
▸ S39 A 0.000 7.119 eV
▸ S40 A 0.000 7.289 eV
▸ S41 B1 0.000 7.292 eV
▸ S42 B1 0.000 7.356 eV
▸ S43 B3 0.003 7.502 eV
▸ S44 B3 0.422 7.544 eV
▸ S45 B1 0.000 7.581 eV
▸ S46 B2 0.020 7.596 eV
▸ S47 B3 0.000 7.669 eV
▸ S48 A 0.000 7.682 eV
▸ S49 A 0.000 7.723 eV
▸ S50 B3 0.000 7.757 eV
▸ S51 B1 0.002 7.768 eV
▸ S52 B2 0.000 7.779 eV
▸ S53 B1 0.207 7.792 eV
▸ S54 B2 0.001 7.798 eV
▸ S55 B2 0.007 7.814 eV
▸ S56 A 0.000 7.876 eV
▸ S57 B3 0.000 7.909 eV
▸ S58 A 0.000 7.997 eV
▸ S59 B2 0.002 8.024 eV
▸ S60 B3 0.000 8.053 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

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

ABSORPTION SPECTRUM