TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.008 | 2.217 eV |
| ▸ | S2 | A1 | 0.065 | 3.198 eV |
| ▸ | S3 | B2 | 0.165 | 3.788 eV |
| ▸ | S4 | A1 | 0.005 | 4.281 eV |
| ▸ | S5 | A1 | 0.021 | 4.663 eV |
| ▸ | S6 | B2 | 0.353 | 4.927 eV |
| ▸ | S7 | A1 | 0.024 | 5.015 eV |
| ▸ | S8 | B2 | 0.002 | 5.086 eV |
| ▸ | S9 | A1 | 1.617 | 5.218 eV |
| ▸ | S10 | B2 | 0.893 | 5.348 eV |
| ▸ | S11 | B2 | 0.219 | 5.636 eV |
| ▸ | S12 | B2 | 0.026 | 5.753 eV |
| ▸ | S13 | A1 | 0.044 | 5.859 eV |
| ▸ | S14 | B1 | 0.001 | 6.177 eV |
| ▸ | S15 | B2 | 0.331 | 6.187 eV |
| ▸ | S16 | A1 | 0.000 | 6.236 eV |
| ▸ | S17 | B1 | 0.000 | 6.263 eV |
| ▸ | S18 | A2 | 0.000 | 6.361 eV |
| ▸ | S19 | B1 | 0.000 | 6.468 eV |
| ▸ | S20 | B1 | 0.000 | 6.551 eV |
| ▸ | S21 | A1 | 0.206 | 6.585 eV |
| ▸ | S22 | A2 | 0.000 | 6.681 eV |
| ▸ | S23 | A2 | 0.000 | 6.695 eV |
| ▸ | S24 | A1 | 0.043 | 6.742 eV |
| ▸ | S25 | B2 | 0.002 | 6.744 eV |
| ▸ | S26 | B2 | 0.216 | 6.809 eV |
| ▸ | S27 | B1 | 0.001 | 6.929 eV |
| ▸ | S28 | A2 | 0.000 | 7.048 eV |
| ▸ | S29 | B2 | 0.146 | 7.067 eV |
| ▸ | S30 | B1 | 0.002 | 7.112 eV |
| ▸ | S31 | A2 | 0.000 | 7.154 eV |
| ▸ | S32 | A1 | 0.696 | 7.186 eV |
| ▸ | S33 | A2 | 0.000 | 7.250 eV |
| ▸ | S34 | A1 | 0.009 | 7.285 eV |
| ▸ | S35 | B1 | 0.001 | 7.306 eV |
| ▸ | S36 | B2 | 0.003 | 7.317 eV |
| ▸ | S37 | B1 | 0.000 | 7.403 eV |
| ▸ | S38 | B1 | 0.000 | 7.508 eV |
| ▸ | S39 | A1 | 0.038 | 7.524 eV |
| ▸ | S40 | B2 | 0.361 | 7.535 eV |
| ▸ | S41 | B1 | 0.006 | 7.566 eV |
| ▸ | S42 | B1 | 0.005 | 7.589 eV |
| ▸ | S43 | A2 | 0.000 | 7.600 eV |
| ▸ | S44 | A2 | 0.000 | 7.663 eV |
| ▸ | S45 | B1 | 0.002 | 7.727 eV |
| ▸ | S46 | B2 | 0.001 | 7.729 eV |
| ▸ | S47 | B1 | 0.003 | 7.843 eV |
| ▸ | S48 | A2 | 0.000 | 7.861 eV |
| ▸ | S49 | A1 | 0.087 | 7.883 eV |
| ▸ | S50 | A2 | 0.000 | 7.884 eV |
| ▸ | S51 | A2 | 0.000 | 8.019 eV |
| ▸ | S52 | B2 | 0.005 | 8.027 eV |
| ▸ | S53 | A2 | 0.000 | 8.046 eV |
| ▸ | S54 | B1 | 0.001 | 8.049 eV |
| ▸ | S55 | A2 | 0.000 | 8.115 eV |
| ▸ | S56 | A1 | 0.155 | 8.135 eV |
| ▸ | S57 | B1 | 0.002 | 8.165 eV |
| ▸ | S58 | B1 | 0.000 | 8.185 eV |
| ▸ | S59 | A2 | 0.000 | 8.191 eV |
| ▸ | S60 | A1 | 0.425 | 8.191 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20921.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:11:52
Added 2026-09-10 20:56:48
Legacy ID None
System
Full Name Benz[a]indeno[1,2,3-cd]azulene
Short Name benz(a)indeno(1,2,3-cd)azulene
PubChem CID 138317
Formula C20H12
Mass 252.3 u
Point Group C2v
Orientation yz
Aliases
Benzo[a]indeno[1,2,3-cd]azulene
pentacyclo[11.6.1.0^{2,7}.0^{8,20}.0^{14,19}]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1570 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix