TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.406 eV |
| ▸ | S2 | A" | 0.000 | 3.675 eV |
| ▸ | S3 | A' | 0.040 | 4.214 eV |
| ▸ | S4 | A' | 0.103 | 4.513 eV |
| ▸ | S5 | A' | 0.003 | 4.558 eV |
| ▸ | S6 | A' | 0.294 | 5.185 eV |
| ▸ | S7 | A" | 0.000 | 5.464 eV |
| ▸ | S8 | A' | 0.923 | 5.541 eV |
| ▸ | S9 | A" | 0.000 | 5.738 eV |
| ▸ | S10 | A' | 0.106 | 5.857 eV |
| ▸ | S11 | A" | 0.000 | 5.897 eV |
| ▸ | S12 | A' | 0.051 | 5.931 eV |
| ▸ | S13 | A' | 0.006 | 6.058 eV |
| ▸ | S14 | A" | 0.000 | 6.080 eV |
| ▸ | S15 | A' | 0.045 | 6.344 eV |
| ▸ | S16 | A" | 0.001 | 6.359 eV |
| ▸ | S17 | A" | 0.000 | 6.477 eV |
| ▸ | S18 | A" | 0.001 | 6.610 eV |
| ▸ | S19 | A" | 0.000 | 6.725 eV |
| ▸ | S20 | A' | 0.049 | 6.756 eV |
| ▸ | S21 | A' | 0.751 | 6.762 eV |
| ▸ | S22 | A' | 0.005 | 6.893 eV |
| ▸ | S23 | A" | 0.000 | 6.928 eV |
| ▸ | S24 | A' | 0.100 | 6.937 eV |
| ▸ | S25 | A" | 0.000 | 6.978 eV |
| ▸ | S26 | A' | 0.007 | 6.988 eV |
| ▸ | S27 | A" | 0.000 | 7.028 eV |
| ▸ | S28 | A' | 0.005 | 7.176 eV |
| ▸ | S29 | A" | 0.001 | 7.216 eV |
| ▸ | S30 | A" | 0.000 | 7.295 eV |
| ▸ | S31 | A' | 0.076 | 7.478 eV |
| ▸ | S32 | A" | 0.002 | 7.562 eV |
| ▸ | S33 | A' | 0.516 | 7.572 eV |
| ▸ | S34 | A' | 0.037 | 7.679 eV |
| ▸ | S35 | A' | 0.184 | 7.718 eV |
| ▸ | S36 | A" | 0.000 | 7.753 eV |
| ▸ | S37 | A" | 0.000 | 7.772 eV |
| ▸ | S38 | A" | 0.000 | 7.839 eV |
| ▸ | S39 | A' | 0.637 | 7.850 eV |
| ▸ | S40 | A" | 0.000 | 7.926 eV |
| ▸ | S41 | A" | 0.000 | 8.168 eV |
| ▸ | S42 | A" | 0.000 | 8.172 eV |
| ▸ | S43 | A' | 0.065 | 8.265 eV |
| ▸ | S44 | A" | 0.000 | 8.343 eV |
| ▸ | S45 | A" | 0.000 | 8.357 eV |
| ▸ | S46 | A' | 0.053 | 8.391 eV |
| ▸ | S47 | A" | 0.001 | 8.427 eV |
| ▸ | S48 | A" | 0.000 | 8.471 eV |
| ▸ | S49 | A' | 0.049 | 8.523 eV |
| ▸ | S50 | A" | 0.010 | 8.530 eV |
| ▸ | S51 | A" | 0.012 | 8.607 eV |
| ▸ | S52 | A' | 0.106 | 8.703 eV |
| ▸ | S53 | A" | 0.000 | 8.711 eV |
| ▸ | S54 | A' | 0.022 | 8.718 eV |
| ▸ | S55 | A" | 0.006 | 8.721 eV |
| ▸ | S56 | A" | 0.001 | 8.750 eV |
| ▸ | S57 | A' | 0.086 | 8.792 eV |
| ▸ | S58 | A' | 0.040 | 8.810 eV |
| ▸ | S59 | A" | 0.000 | 8.848 eV |
| ▸ | S60 | A' | 0.019 | 8.860 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88764.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:53:42
Added 2026-09-10 19:38:25
Legacy ID None
System
Full Name 2-Bromoanthracene-9,10-dione
Short Name 2-bromoanthraquinone
PubChem CID 221013
Formula C14H7BrO2
Mass 287.1 u
Point Group Cs
Orientation yx
Aliases
.beta.-Bromoanthraquinone
2-bromo anthraquinone
9,10-Anthracenedione, 2-bromo-
Anthraquinone, 2-bromo-
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 |
|---|---|---|---|---|---|---|---|
| 1202 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix