TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2g | 0.000 | 2.233 eV |
| ▸ | S2 | Ag | 0.000 | 3.016 eV |
| ▸ | S3 | B1u | 0.052 | 3.159 eV |
| ▸ | S4 | B3u | 0.036 | 3.634 eV |
| ▸ | S5 | B1u | 0.007 | 4.059 eV |
| ▸ | S6 | B3u | 0.313 | 4.762 eV |
| ▸ | S7 | B2g | 0.000 | 4.805 eV |
| ▸ | S8 | Ag | 0.000 | 5.161 eV |
| ▸ | S9 | B1u | 3.668 | 5.614 eV |
| ▸ | S10 | Au | 0.000 | 5.998 eV |
| ▸ | S11 | B2g | 0.000 | 6.153 eV |
| ▸ | S12 | B3u | 0.564 | 6.267 eV |
| ▸ | S13 | B2u | 0.001 | 6.324 eV |
| ▸ | S14 | Ag | 0.000 | 6.367 eV |
| ▸ | S15 | B3g | 0.000 | 6.663 eV |
| ▸ | S16 | Ag | 0.000 | 6.714 eV |
| ▸ | S17 | B2u | 0.003 | 6.736 eV |
| ▸ | S18 | B2u | 0.000 | 6.784 eV |
| ▸ | S19 | Au | 0.000 | 6.814 eV |
| ▸ | S20 | B1g | 0.000 | 6.861 eV |
| ▸ | S21 | Au | 0.000 | 6.865 eV |
| ▸ | S22 | B3g | 0.000 | 6.880 eV |
| ▸ | S23 | B3g | 0.000 | 7.033 eV |
| ▸ | S24 | B2g | 0.000 | 7.039 eV |
| ▸ | S25 | B1g | 0.000 | 7.086 eV |
| ▸ | S26 | B1g | 0.000 | 7.115 eV |
| ▸ | S27 | B2u | 0.004 | 7.255 eV |
| ▸ | S28 | B2u | 0.003 | 7.281 eV |
| ▸ | S29 | B2g | 0.000 | 7.298 eV |
| ▸ | S30 | B1u | 0.006 | 7.354 eV |
| ▸ | S31 | Au | 0.000 | 7.382 eV |
| ▸ | S32 | B1g | 0.000 | 7.426 eV |
| ▸ | S33 | Ag | 0.000 | 7.435 eV |
| ▸ | S34 | Au | 0.000 | 7.441 eV |
| ▸ | S35 | B2u | 0.001 | 7.464 eV |
| ▸ | S36 | B3u | 0.518 | 7.514 eV |
| ▸ | S37 | B2u | 0.011 | 7.551 eV |
| ▸ | S38 | B3g | 0.000 | 7.610 eV |
| ▸ | S39 | B1g | 0.000 | 7.668 eV |
| ▸ | S40 | B3u | 0.020 | 7.699 eV |
| ▸ | S41 | B3g | 0.000 | 7.725 eV |
| ▸ | S42 | B2u | 0.011 | 7.741 eV |
| ▸ | S43 | B1g | 0.000 | 7.829 eV |
| ▸ | S44 | B3g | 0.000 | 7.920 eV |
| ▸ | S45 | B3u | 0.007 | 8.085 eV |
| ▸ | S46 | B3g | 0.000 | 8.097 eV |
| ▸ | S47 | B1g | 0.000 | 8.125 eV |
| ▸ | S48 | B1u | 0.043 | 8.134 eV |
| ▸ | S49 | B1g | 0.000 | 8.202 eV |
| ▸ | S50 | B3g | 0.000 | 8.211 eV |
| ▸ | S51 | B3u | 0.842 | 8.288 eV |
| ▸ | S52 | B1g | 0.000 | 8.316 eV |
| ▸ | S53 | B3g | 0.000 | 8.316 eV |
| ▸ | S54 | B2u | 0.005 | 8.330 eV |
| ▸ | S55 | Au | 0.000 | 8.375 eV |
| ▸ | S56 | B2u | 0.004 | 8.410 eV |
| ▸ | S57 | Au | 0.000 | 8.444 eV |
| ▸ | S58 | Au | 0.000 | 8.483 eV |
| ▸ | S59 | B1g | 0.000 | 8.495 eV |
| ▸ | S60 | B1u | 0.005 | 8.509 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16740.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:14:20
Added 2026-09-10 20:56:23
Legacy ID None
System
Full Name Azuleno[2,1,8-ija]azulene
Short Name azuleno(2,1,8-ija)azulene
PubChem CID 137968
Formula C16H10
Mass 202.3 u
Point Group D2h
Orientation zx
Aliases
dicyclohepta[cd,gh]pentalene
isopyrene
tetracyclo[11.2.1.0^{6,15}.0^{8,14}]hexadeca-1(16),2,4,6,8,10,12,14-octaene
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1567 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix