6-Azulen-6-ylazulene (C20H14) - excitons of #1390

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3 0.018 2.467 eV
▸ S2 B1 0.005 2.505 eV
▸ S3 B2 0.106 3.690 eV
▸ S4 A 0.000 3.920 eV
▸ S5 B1 0.000 4.181 eV
▸ S6 B3 0.000 4.221 eV
▸ S7 B2 2.785 4.726 eV
▸ S8 B3 0.111 4.857 eV
▸ S9 A 0.000 4.927 eV
▸ S10 B1 0.033 4.929 eV
▸ S11 A 0.000 4.978 eV
▸ S12 B2 0.100 5.006 eV
▸ S13 B2 1.621 5.762 eV
▸ S14 B1 0.000 5.889 eV
▸ S15 B3 0.003 5.981 eV
▸ S16 B1 0.000 5.986 eV
▸ S17 A 0.000 6.083 eV
▸ S18 B3 0.000 6.187 eV
▸ S19 B1 0.099 6.377 eV
▸ S20 B3 0.322 6.414 eV
▸ S21 B2 0.002 6.623 eV
▸ S22 A 0.000 6.632 eV
▸ S23 A 0.000 6.635 eV
▸ S24 B2 0.091 6.653 eV
▸ S25 B1 0.000 6.776 eV
▸ S26 B2 0.001 6.795 eV
▸ S27 B3 0.000 6.797 eV
▸ S28 A 0.000 6.906 eV
▸ S29 A 0.000 6.986 eV
▸ S30 B2 0.000 7.033 eV
▸ S31 B2 0.000 7.130 eV
▸ S32 A 0.000 7.145 eV
▸ S33 B1 0.006 7.208 eV
▸ S34 B3 0.112 7.236 eV
▸ S35 B1 0.052 7.256 eV
▸ S36 B2 0.253 7.306 eV
▸ S37 B3 0.088 7.371 eV
▸ S38 A 0.000 7.476 eV
▸ S39 B3 0.009 7.501 eV
▸ S40 B2 0.000 7.504 eV
▸ S41 A 0.000 7.516 eV
▸ S42 B1 0.098 7.526 eV
▸ S43 B3 0.311 7.584 eV
▸ S44 B1 0.006 7.614 eV
▸ S45 B1 0.006 7.656 eV
▸ S46 B2 0.014 7.675 eV
▸ S47 B1 0.019 7.683 eV
▸ S48 A 0.000 7.709 eV
▸ S49 B3 0.060 7.716 eV
▸ S50 B1 0.001 7.750 eV
▸ S51 B3 0.000 7.770 eV
▸ S52 A 0.000 7.772 eV
▸ S53 B3 0.099 7.812 eV
▸ S54 B2 0.025 7.882 eV
▸ S55 A 0.000 7.909 eV
▸ S56 A 0.000 7.926 eV
▸ S57 B2 0.000 7.960 eV
▸ S58 B3 0.206 7.961 eV
▸ S59 B1 0.044 7.965 eV
▸ S60 B2 0.270 8.058 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20952.54

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:13:17

Legacy ID None

System

Full Name 6-Azulen-6-ylazulene

Short Name 6,6'-biazulenyl

Formula C20H14

Mass 254.3 u

Point Group D2

Orientation yx

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
1390 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM