TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.038 | 2.256 eV |
| ▸ | S2 | A" | 0.000 | 2.268 eV |
| ▸ | S3 | A' | 0.228 | 3.362 eV |
| ▸ | S4 | A' | 0.040 | 3.468 eV |
| ▸ | S5 | A" | 0.000 | 3.583 eV |
| ▸ | S6 | A' | 0.064 | 3.892 eV |
| ▸ | S7 | A' | 0.587 | 4.225 eV |
| ▸ | S8 | A' | 0.086 | 4.664 eV |
| ▸ | S9 | A' | 0.310 | 4.887 eV |
| ▸ | S10 | A" | 0.000 | 4.945 eV |
| ▸ | S11 | A' | 1.326 | 5.054 eV |
| ▸ | S12 | A' | 0.223 | 5.115 eV |
| ▸ | S13 | A' | 0.661 | 5.312 eV |
| ▸ | S14 | A' | 0.392 | 5.541 eV |
| ▸ | S15 | A' | 0.020 | 5.613 eV |
| ▸ | S16 | A' | 0.141 | 5.660 eV |
| ▸ | S17 | A" | 0.000 | 5.675 eV |
| ▸ | S18 | A" | 0.000 | 5.919 eV |
| ▸ | S19 | A' | 0.264 | 5.946 eV |
| ▸ | S20 | A' | 0.203 | 6.007 eV |
| ▸ | S21 | A" | 0.000 | 6.080 eV |
| ▸ | S22 | A' | 0.007 | 6.170 eV |
| ▸ | S23 | A' | 0.220 | 6.234 eV |
| ▸ | S24 | A' | 0.048 | 6.277 eV |
| ▸ | S25 | A" | 0.000 | 6.323 eV |
| ▸ | S26 | A" | 0.000 | 6.355 eV |
| ▸ | S27 | A" | 0.000 | 6.472 eV |
| ▸ | S28 | A' | 0.325 | 6.509 eV |
| ▸ | S29 | A" | 0.000 | 6.659 eV |
| ▸ | S30 | A' | 0.026 | 6.661 eV |
| ▸ | S31 | A' | 0.010 | 6.702 eV |
| ▸ | S32 | A" | 0.000 | 6.742 eV |
| ▸ | S33 | A" | 0.000 | 6.780 eV |
| ▸ | S34 | A" | 0.000 | 6.791 eV |
| ▸ | S35 | A" | 0.000 | 6.854 eV |
| ▸ | S36 | A" | 0.000 | 6.883 eV |
| ▸ | S37 | A' | 0.069 | 6.918 eV |
| ▸ | S38 | A' | 0.006 | 6.983 eV |
| ▸ | S39 | A' | 0.041 | 7.053 eV |
| ▸ | S40 | A' | 0.098 | 7.128 eV |
| ▸ | S41 | A" | 0.000 | 7.134 eV |
| ▸ | S42 | A" | 0.000 | 7.156 eV |
| ▸ | S43 | A' | 0.107 | 7.215 eV |
| ▸ | S44 | A" | 0.000 | 7.258 eV |
| ▸ | S45 | A' | 0.085 | 7.263 eV |
| ▸ | S46 | A" | 0.000 | 7.332 eV |
| ▸ | S47 | A' | 0.133 | 7.334 eV |
| ▸ | S48 | A" | 0.001 | 7.412 eV |
| ▸ | S49 | A' | 0.048 | 7.458 eV |
| ▸ | S50 | A' | 0.084 | 7.508 eV |
| ▸ | S51 | A" | 0.000 | 7.565 eV |
| ▸ | S52 | A" | 0.001 | 7.577 eV |
| ▸ | S53 | A' | 0.022 | 7.628 eV |
| ▸ | S54 | A" | 0.001 | 7.671 eV |
| ▸ | S55 | A" | 0.001 | 7.728 eV |
| ▸ | S56 | A' | 0.024 | 7.735 eV |
| ▸ | S57 | A" | 0.000 | 7.736 eV |
| ▸ | S58 | A' | 0.008 | 7.757 eV |
| ▸ | S59 | A" | 0.000 | 7.777 eV |
| ▸ | S60 | A" | 0.000 | 7.809 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27090.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:12:31
Added 2026-09-10 20:58:49
Legacy ID None
System
Full Name Benzo[a]tetracene-1,2-dione
Short Name benzo[a]tetracene-1,2-dione
PubChem CID 87064953
Formula C22H12O2
Mass 308.3 u
Point Group Cs
Orientation yx
Aliases Benzo[a]naphthacene quinone
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 |
|---|---|---|---|---|---|---|---|
| 1579 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix