TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.759 | 3.279 eV |
| ▸ | S2 | Ag | 0.000 | 3.977 eV |
| ▸ | S3 | Bu | 0.002 | 4.383 eV |
| ▸ | S4 | Ag | 0.000 | 4.450 eV |
| ▸ | S5 | Ag | 0.000 | 4.697 eV |
| ▸ | S6 | Ag | 0.000 | 4.919 eV |
| ▸ | S7 | Ag | 0.000 | 4.995 eV |
| ▸ | S8 | Ag | 0.000 | 5.177 eV |
| ▸ | S9 | Au | 0.000 | 5.380 eV |
| ▸ | S10 | Bg | 0.000 | 5.414 eV |
| ▸ | S11 | Bu | 0.473 | 5.682 eV |
| ▸ | S12 | Bu | 0.210 | 5.778 eV |
| ▸ | S13 | Bg | 0.000 | 5.918 eV |
| ▸ | S14 | Bu | 0.094 | 5.924 eV |
| ▸ | S15 | Au | 0.000 | 5.952 eV |
| ▸ | S16 | Ag | 0.000 | 6.208 eV |
| ▸ | S17 | Bu | 0.079 | 6.237 eV |
| ▸ | S18 | Bg | 0.000 | 6.349 eV |
| ▸ | S19 | Bu | 0.216 | 6.377 eV |
| ▸ | S20 | Bg | 0.000 | 6.465 eV |
| ▸ | S21 | Bu | 0.422 | 6.499 eV |
| ▸ | S22 | Ag | 0.000 | 6.563 eV |
| ▸ | S23 | Au | 0.001 | 6.658 eV |
| ▸ | S24 | Bu | 1.236 | 6.663 eV |
| ▸ | S25 | Ag | 0.000 | 6.767 eV |
| ▸ | S26 | Ag | 0.000 | 6.777 eV |
| ▸ | S27 | Bu | 0.176 | 6.786 eV |
| ▸ | S28 | Bg | 0.000 | 6.792 eV |
| ▸ | S29 | Bu | 0.198 | 6.829 eV |
| ▸ | S30 | Ag | 0.000 | 6.895 eV |
| ▸ | S31 | Bg | 0.000 | 6.905 eV |
| ▸ | S32 | Au | 0.000 | 6.909 eV |
| ▸ | S33 | Bu | 0.107 | 6.911 eV |
| ▸ | S34 | Ag | 0.000 | 7.068 eV |
| ▸ | S35 | Bu | 0.341 | 7.087 eV |
| ▸ | S36 | Bg | 0.000 | 7.103 eV |
| ▸ | S37 | Au | 0.000 | 7.105 eV |
| ▸ | S38 | Bu | 0.352 | 7.149 eV |
| ▸ | S39 | Ag | 0.000 | 7.171 eV |
| ▸ | S40 | Bu | 0.772 | 7.210 eV |
| ▸ | S41 | Au | 0.000 | 7.244 eV |
| ▸ | S42 | Bu | 0.066 | 7.260 eV |
| ▸ | S43 | Bg | 0.000 | 7.278 eV |
| ▸ | S44 | Au | 0.000 | 7.281 eV |
| ▸ | S45 | Bg | 0.000 | 7.288 eV |
| ▸ | S46 | Ag | 0.000 | 7.349 eV |
| ▸ | S47 | Au | 0.000 | 7.379 eV |
| ▸ | S48 | Bu | 0.618 | 7.433 eV |
| ▸ | S49 | Ag | 0.000 | 7.486 eV |
| ▸ | S50 | Au | 0.003 | 7.499 eV |
| ▸ | S51 | Au | 0.002 | 7.582 eV |
| ▸ | S52 | Bu | 0.203 | 7.585 eV |
| ▸ | S53 | Au | 0.003 | 7.590 eV |
| ▸ | S54 | Au | 0.001 | 7.667 eV |
| ▸ | S55 | Au | 0.008 | 7.750 eV |
| ▸ | S56 | Bg | 0.000 | 7.757 eV |
| ▸ | S57 | Au | 0.000 | 7.784 eV |
| ▸ | S58 | Au | 0.000 | 7.843 eV |
| ▸ | S59 | Ag | 0.000 | 7.861 eV |
| ▸ | S60 | Bg | 0.000 | 7.900 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -160990.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:53:06
Added 2026-09-14 06:57:51
Legacy ID None
System
Full Name 3,9-Dibromoperylene
Short Name 3,9-dibromoperylene
PubChem CID 11825735
Formula C20H10Br2
Mass 410.1 u
Point Group C2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1789 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix