TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.019 | 2.548 eV |
| ▸ | S2 | A' | 0.021 | 3.635 eV |
| ▸ | S3 | A' | 0.216 | 4.819 eV |
| ▸ | S4 | A' | 0.577 | 5.039 eV |
| ▸ | S5 | A' | 1.455 | 5.107 eV |
| ▸ | S6 | A' | 0.007 | 5.395 eV |
| ▸ | S7 | A' | 0.030 | 5.900 eV |
| ▸ | S8 | A" | 0.001 | 6.158 eV |
| ▸ | S9 | A" | 0.000 | 6.197 eV |
| ▸ | S10 | A' | 0.106 | 6.219 eV |
| ▸ | S11 | A" | 0.000 | 6.505 eV |
| ▸ | S12 | A' | 0.092 | 6.537 eV |
| ▸ | S13 | A" | 0.000 | 6.639 eV |
| ▸ | S14 | A' | 0.076 | 6.725 eV |
| ▸ | S15 | A" | 0.000 | 6.851 eV |
| ▸ | S16 | A" | 0.000 | 6.920 eV |
| ▸ | S17 | A' | 0.212 | 7.059 eV |
| ▸ | S18 | A" | 0.000 | 7.082 eV |
| ▸ | S19 | A' | 0.387 | 7.242 eV |
| ▸ | S20 | A" | 0.000 | 7.316 eV |
| ▸ | S21 | A" | 0.002 | 7.323 eV |
| ▸ | S22 | A" | 0.000 | 7.365 eV |
| ▸ | S23 | A" | 0.001 | 7.417 eV |
| ▸ | S24 | A' | 0.214 | 7.422 eV |
| ▸ | S25 | A" | 0.000 | 7.529 eV |
| ▸ | S26 | A' | 0.119 | 7.613 eV |
| ▸ | S27 | A" | 0.001 | 7.640 eV |
| ▸ | S28 | A" | 0.006 | 7.685 eV |
| ▸ | S29 | A" | 0.000 | 7.783 eV |
| ▸ | S30 | A" | 0.001 | 7.810 eV |
| ▸ | S31 | A" | 0.000 | 7.954 eV |
| ▸ | S32 | A' | 0.035 | 7.961 eV |
| ▸ | S33 | A' | 0.881 | 8.009 eV |
| ▸ | S34 | A" | 0.005 | 8.044 eV |
| ▸ | S35 | A" | 0.003 | 8.057 eV |
| ▸ | S36 | A" | 0.002 | 8.110 eV |
| ▸ | S37 | A" | 0.001 | 8.253 eV |
| ▸ | S38 | A' | 0.056 | 8.327 eV |
| ▸ | S39 | A" | 0.000 | 8.482 eV |
| ▸ | S40 | A' | 0.011 | 8.525 eV |
| ▸ | S41 | A" | 0.000 | 8.531 eV |
| ▸ | S42 | A' | 0.138 | 8.557 eV |
| ▸ | S43 | A" | 0.000 | 8.564 eV |
| ▸ | S44 | A" | 0.000 | 8.589 eV |
| ▸ | S45 | A" | 0.003 | 8.637 eV |
| ▸ | S46 | A" | 0.000 | 8.654 eV |
| ▸ | S47 | A" | 0.000 | 8.748 eV |
| ▸ | S48 | A" | 0.000 | 8.892 eV |
| ▸ | S49 | A" | 0.000 | 8.915 eV |
| ▸ | S50 | A" | 0.001 | 8.931 eV |
| ▸ | S51 | A' | 0.317 | 8.942 eV |
| ▸ | S52 | A" | 0.001 | 9.001 eV |
| ▸ | S53 | A" | 0.001 | 9.026 eV |
| ▸ | S54 | A' | 0.020 | 9.035 eV |
| ▸ | S55 | A" | 0.001 | 9.073 eV |
| ▸ | S56 | A" | 0.004 | 9.089 eV |
| ▸ | S57 | A" | 0.001 | 9.103 eV |
| ▸ | S58 | A" | 0.002 | 9.194 eV |
| ▸ | S59 | A' | 0.005 | 9.221 eV |
| ▸ | S60 | A" | 0.002 | 9.228 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -14667.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:20:36
Added 2026-09-10 20:56:42
Legacy ID None
System
Full Name Benzo[a]azulene
Short Name benz[a]azulene
PubChem CID 601271
Formula C14H10
Mass 178.2 u
Point Group Cs
Orientation xy
Aliases
Benz(a)azulene
Benz[a]azulen
cyclohepta[a]indene
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 |
|---|---|---|---|---|---|---|---|
| 1569 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix