TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.012 | 2.488 eV |
| ▸ | S2 | A' | 0.017 | 3.562 eV |
| ▸ | S3 | A' | 0.091 | 4.673 eV |
| ▸ | S4 | A' | 1.749 | 5.063 eV |
| ▸ | S5 | A' | 0.407 | 5.310 eV |
| ▸ | S6 | A" | 0.000 | 5.534 eV |
| ▸ | S7 | A' | 0.046 | 5.597 eV |
| ▸ | S8 | A' | 0.025 | 5.881 eV |
| ▸ | S9 | A" | 0.000 | 6.179 eV |
| ▸ | S10 | A" | 0.000 | 6.219 eV |
| ▸ | S11 | A" | 0.000 | 6.312 eV |
| ▸ | S12 | A' | 0.248 | 6.458 eV |
| ▸ | S13 | A" | 0.000 | 6.476 eV |
| ▸ | S14 | A' | 0.156 | 6.664 eV |
| ▸ | S15 | A' | 0.142 | 6.763 eV |
| ▸ | S16 | A" | 0.000 | 6.899 eV |
| ▸ | S17 | A" | 0.001 | 6.960 eV |
| ▸ | S18 | A" | 0.001 | 7.010 eV |
| ▸ | S19 | A" | 0.000 | 7.109 eV |
| ▸ | S20 | A" | 0.001 | 7.149 eV |
| ▸ | S21 | A' | 0.065 | 7.223 eV |
| ▸ | S22 | A" | 0.001 | 7.226 eV |
| ▸ | S23 | A" | 0.001 | 7.370 eV |
| ▸ | S24 | A' | 0.244 | 7.412 eV |
| ▸ | S25 | A" | 0.001 | 7.483 eV |
| ▸ | S26 | A" | 0.000 | 7.587 eV |
| ▸ | S27 | A" | 0.002 | 7.623 eV |
| ▸ | S28 | A' | 0.289 | 7.635 eV |
| ▸ | S29 | A" | 0.002 | 7.647 eV |
| ▸ | S30 | A" | 0.004 | 7.701 eV |
| ▸ | S31 | A" | 0.000 | 7.721 eV |
| ▸ | S32 | A' | 0.091 | 7.759 eV |
| ▸ | S33 | A" | 0.001 | 7.768 eV |
| ▸ | S34 | A" | 0.002 | 8.016 eV |
| ▸ | S35 | A" | 0.004 | 8.057 eV |
| ▸ | S36 | A" | 0.000 | 8.093 eV |
| ▸ | S37 | A' | 0.236 | 8.135 eV |
| ▸ | S38 | A' | 0.055 | 8.202 eV |
| ▸ | S39 | A" | 0.000 | 8.220 eV |
| ▸ | S40 | A" | 0.000 | 8.257 eV |
| ▸ | S41 | A" | 0.001 | 8.300 eV |
| ▸ | S42 | A" | 0.000 | 8.336 eV |
| ▸ | S43 | A" | 0.000 | 8.399 eV |
| ▸ | S44 | A" | 0.000 | 8.466 eV |
| ▸ | S45 | A' | 0.148 | 8.532 eV |
| ▸ | S46 | A" | 0.005 | 8.607 eV |
| ▸ | S47 | A" | 0.002 | 8.656 eV |
| ▸ | S48 | A" | 0.001 | 8.732 eV |
| ▸ | S49 | A" | 0.000 | 8.781 eV |
| ▸ | S50 | A" | 0.000 | 8.802 eV |
| ▸ | S51 | A' | 0.111 | 8.818 eV |
| ▸ | S52 | A" | 0.003 | 8.863 eV |
| ▸ | S53 | A' | 0.066 | 8.888 eV |
| ▸ | S54 | A" | 0.006 | 8.944 eV |
| ▸ | S55 | A" | 0.000 | 8.989 eV |
| ▸ | S56 | A" | 0.003 | 9.094 eV |
| ▸ | S57 | A' | 0.036 | 9.128 eV |
| ▸ | S58 | A" | 0.002 | 9.140 eV |
| ▸ | S59 | A" | 0.000 | 9.252 eV |
| ▸ | S60 | A" | 0.007 | 9.265 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23396.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:18:21
Added 2026-09-10 20:56:18
Legacy ID None
System
Full Name Azuleno[2,1-b]thiophene
Short Name azuleno(2,1-b)thiophene
PubChem CID 603531
Formula C12H8S
Mass 184.3 u
Point Group Cs
Orientation xy
Aliases Thieno[3,2-a]-azulene
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 |
|---|---|---|---|---|---|---|---|
| 1566 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix