TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.013 | 2.566 eV |
| ▸ | S2 | A1 | 0.003 | 3.931 eV |
| ▸ | S3 | B1 | 0.088 | 5.050 eV |
| ▸ | S4 | A1 | 1.922 | 5.789 eV |
| ▸ | S5 | B2 | 0.001 | 6.146 eV |
| ▸ | S6 | A2 | 0.000 | 6.380 eV |
| ▸ | S7 | B1 | 0.243 | 6.558 eV |
| ▸ | S8 | B2 | 0.000 | 6.801 eV |
| ▸ | S9 | A2 | 0.000 | 6.843 eV |
| ▸ | S10 | A1 | 0.059 | 6.911 eV |
| ▸ | S11 | A2 | 0.000 | 7.024 eV |
| ▸ | S12 | A2 | 0.000 | 7.067 eV |
| ▸ | S13 | B2 | 0.000 | 7.344 eV |
| ▸ | S14 | B2 | 0.002 | 7.410 eV |
| ▸ | S15 | B1 | 0.559 | 7.429 eV |
| ▸ | S16 | A2 | 0.000 | 7.634 eV |
| ▸ | S17 | A1 | 0.259 | 7.680 eV |
| ▸ | S18 | A2 | 0.000 | 7.733 eV |
| ▸ | S19 | B2 | 0.019 | 7.801 eV |
| ▸ | S20 | B2 | 0.000 | 7.838 eV |
| ▸ | S21 | A2 | 0.000 | 7.965 eV |
| ▸ | S22 | B2 | 0.003 | 8.043 eV |
| ▸ | S23 | B2 | 0.000 | 8.121 eV |
| ▸ | S24 | A2 | 0.000 | 8.150 eV |
| ▸ | S25 | B1 | 0.051 | 8.178 eV |
| ▸ | S26 | A1 | 0.158 | 8.204 eV |
| ▸ | S27 | A2 | 0.000 | 8.315 eV |
| ▸ | S28 | A2 | 0.000 | 8.389 eV |
| ▸ | S29 | A2 | 0.000 | 8.417 eV |
| ▸ | S30 | A1 | 0.001 | 8.566 eV |
| ▸ | S31 | B1 | 0.233 | 8.584 eV |
| ▸ | S32 | B2 | 0.002 | 8.605 eV |
| ▸ | S33 | B2 | 0.009 | 8.637 eV |
| ▸ | S34 | B2 | 0.000 | 8.761 eV |
| ▸ | S35 | A2 | 0.000 | 8.953 eV |
| ▸ | S36 | A2 | 0.000 | 9.000 eV |
| ▸ | S37 | B2 | 0.000 | 9.174 eV |
| ▸ | S38 | A2 | 0.000 | 9.224 eV |
| ▸ | S39 | B2 | 0.000 | 9.235 eV |
| ▸ | S40 | A1 | 0.028 | 9.237 eV |
| ▸ | S41 | A2 | 0.000 | 9.384 eV |
| ▸ | S42 | B2 | 0.002 | 9.418 eV |
| ▸ | S43 | A2 | 0.000 | 9.440 eV |
| ▸ | S44 | A1 | 0.029 | 9.547 eV |
| ▸ | S45 | B1 | 0.011 | 9.548 eV |
| ▸ | S46 | A2 | 0.000 | 9.585 eV |
| ▸ | S47 | B1 | 0.051 | 9.742 eV |
| ▸ | S48 | B2 | 0.001 | 9.756 eV |
| ▸ | S49 | B2 | 0.008 | 9.814 eV |
| ▸ | S50 | A2 | 0.000 | 9.843 eV |
| ▸ | S51 | B2 | 0.000 | 9.886 eV |
| ▸ | S52 | B2 | 0.000 | 10.115 eV |
| ▸ | S53 | B1 | 0.006 | 10.250 eV |
| ▸ | S54 | B2 | 0.003 | 10.295 eV |
| ▸ | S55 | A1 | 0.012 | 10.298 eV |
| ▸ | S56 | B2 | 0.000 | 10.310 eV |
| ▸ | S57 | B2 | 0.001 | 10.339 eV |
| ▸ | S58 | B2 | 0.000 | 10.447 eV |
| ▸ | S59 | B2 | 0.000 | 10.476 eV |
| ▸ | S60 | A2 | 0.000 | 10.496 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -10486.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:05:36
Added 2026-09-10 20:56:04
Legacy ID None
System
Full Name Azulene
Short Name azulene
PubChem CID 9231
Formula C10H8
Mass 128.2 u
Point Group C2v
Orientation zx
Aliases
azulen
Azulene (JAN)
Azunamic
Bicyclo(5.3.0)-1,3,5,7,9-decapentaene
Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene
Bicyclo(5.3.0)decapentaene
BICYCLO-(5.3.0)-DECA-2,4,6,8,10-PENTAENE
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 |
|---|---|---|---|---|---|---|---|
| 199 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 199 | |
| 812 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1002 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1564 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 200 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 200 | |
| 201 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 201 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix