TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.245 eV |
| ▸ | S2 | A' | 0.055 | 3.557 eV |
| ▸ | S3 | A" | 0.000 | 3.578 eV |
| ▸ | S4 | A' | 0.058 | 4.080 eV |
| ▸ | S5 | A' | 0.065 | 4.454 eV |
| ▸ | S6 | A' | 0.107 | 4.746 eV |
| ▸ | S7 | A' | 0.834 | 5.128 eV |
| ▸ | S8 | A' | 0.034 | 5.325 eV |
| ▸ | S9 | A' | 0.024 | 5.476 eV |
| ▸ | S10 | A" | 0.000 | 5.480 eV |
| ▸ | S11 | A" | 0.000 | 5.690 eV |
| ▸ | S12 | A' | 0.298 | 5.723 eV |
| ▸ | S13 | A' | 0.089 | 5.928 eV |
| ▸ | S14 | A" | 0.000 | 5.965 eV |
| ▸ | S15 | A' | 0.015 | 6.071 eV |
| ▸ | S16 | A' | 0.289 | 6.101 eV |
| ▸ | S17 | A" | 0.000 | 6.286 eV |
| ▸ | S18 | A' | 0.052 | 6.451 eV |
| ▸ | S19 | A" | 0.000 | 6.497 eV |
| ▸ | S20 | A' | 0.840 | 6.618 eV |
| ▸ | S21 | A" | 0.000 | 6.666 eV |
| ▸ | S22 | A' | 0.210 | 6.667 eV |
| ▸ | S23 | A" | 0.000 | 6.703 eV |
| ▸ | S24 | A" | 0.000 | 6.786 eV |
| ▸ | S25 | A' | 0.008 | 6.834 eV |
| ▸ | S26 | A' | 0.069 | 6.942 eV |
| ▸ | S27 | A' | 0.577 | 6.960 eV |
| ▸ | S28 | A" | 0.000 | 7.076 eV |
| ▸ | S29 | A' | 0.027 | 7.127 eV |
| ▸ | S30 | A" | 0.000 | 7.170 eV |
| ▸ | S31 | A" | 0.001 | 7.259 eV |
| ▸ | S32 | A' | 0.016 | 7.285 eV |
| ▸ | S33 | A' | 0.129 | 7.498 eV |
| ▸ | S34 | A" | 0.000 | 7.512 eV |
| ▸ | S35 | A' | 0.416 | 7.559 eV |
| ▸ | S36 | A" | 0.000 | 7.565 eV |
| ▸ | S37 | A' | 0.195 | 7.598 eV |
| ▸ | S38 | A" | 0.001 | 7.604 eV |
| ▸ | S39 | A' | 0.030 | 7.727 eV |
| ▸ | S40 | A" | 0.001 | 7.746 eV |
| ▸ | S41 | A" | 0.001 | 7.841 eV |
| ▸ | S42 | A" | 0.000 | 8.018 eV |
| ▸ | S43 | A' | 0.012 | 8.021 eV |
| ▸ | S44 | A" | 0.000 | 8.023 eV |
| ▸ | S45 | A" | 0.000 | 8.087 eV |
| ▸ | S46 | A' | 0.014 | 8.129 eV |
| ▸ | S47 | A' | 0.054 | 8.143 eV |
| ▸ | S48 | A" | 0.002 | 8.145 eV |
| ▸ | S49 | A" | 0.001 | 8.205 eV |
| ▸ | S50 | A' | 0.261 | 8.240 eV |
| ▸ | S51 | A" | 0.006 | 8.268 eV |
| ▸ | S52 | A" | 0.001 | 8.285 eV |
| ▸ | S53 | A' | 0.144 | 8.298 eV |
| ▸ | S54 | A' | 0.120 | 8.362 eV |
| ▸ | S55 | A" | 0.000 | 8.387 eV |
| ▸ | S56 | A" | 0.001 | 8.410 eV |
| ▸ | S57 | A" | 0.002 | 8.419 eV |
| ▸ | S58 | A" | 0.000 | 8.444 eV |
| ▸ | S59 | A" | 0.001 | 8.468 eV |
| ▸ | S60 | A' | 0.072 | 8.511 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22911.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:02:45
Added 2026-09-10 20:56:31
Legacy ID None
System
Full Name Benzo[a]anthracene-7,12-dione
Short Name benz(a)anthracene-7,12-dione
PubChem CID 17253
Formula C18H10O2
Mass 258.3 u
Point Group Cs
Orientation xy
Aliases
Benz[a]anthracene-7,12-dione
Benz[a]anthracene-7,12-quinone
Benzanthraquinone
benzo[b]phenanthrene-7,12-dione
Sirius Yellow G
Sirius Yellow G (VAN)
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 |
|---|---|---|---|---|---|---|---|
| 1568 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix