TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.763 | 3.278 eV |
| ▸ | S2 | B2 | 0.000 | 3.977 eV |
| ▸ | S3 | A1 | 0.002 | 4.382 eV |
| ▸ | S4 | B2 | 0.006 | 4.460 eV |
| ▸ | S5 | B2 | 0.000 | 4.731 eV |
| ▸ | S6 | A1 | 0.009 | 4.912 eV |
| ▸ | S7 | A1 | 0.001 | 4.976 eV |
| ▸ | S8 | B2 | 0.016 | 5.100 eV |
| ▸ | S9 | A2 | 0.000 | 5.361 eV |
| ▸ | S10 | B1 | 0.000 | 5.425 eV |
| ▸ | S11 | A1 | 0.700 | 5.743 eV |
| ▸ | S12 | B2 | 0.004 | 5.787 eV |
| ▸ | S13 | A2 | 0.000 | 5.925 eV |
| ▸ | S14 | B1 | 0.000 | 5.938 eV |
| ▸ | S15 | A1 | 0.011 | 6.012 eV |
| ▸ | S16 | A1 | 0.022 | 6.199 eV |
| ▸ | S17 | B2 | 0.128 | 6.253 eV |
| ▸ | S18 | A1 | 0.170 | 6.353 eV |
| ▸ | S19 | B1 | 0.000 | 6.366 eV |
| ▸ | S20 | B2 | 0.029 | 6.438 eV |
| ▸ | S21 | A2 | 0.000 | 6.443 eV |
| ▸ | S22 | A1 | 0.001 | 6.535 eV |
| ▸ | S23 | B2 | 1.563 | 6.655 eV |
| ▸ | S24 | A2 | 0.000 | 6.660 eV |
| ▸ | S25 | A1 | 0.002 | 6.691 eV |
| ▸ | S26 | B2 | 0.075 | 6.743 eV |
| ▸ | S27 | A2 | 0.000 | 6.803 eV |
| ▸ | S28 | B2 | 0.252 | 6.817 eV |
| ▸ | S29 | B1 | 0.000 | 6.870 eV |
| ▸ | S30 | A1 | 0.007 | 6.876 eV |
| ▸ | S31 | B2 | 0.025 | 6.908 eV |
| ▸ | S32 | A1 | 0.106 | 6.936 eV |
| ▸ | S33 | A2 | 0.000 | 6.967 eV |
| ▸ | S34 | B2 | 0.269 | 7.004 eV |
| ▸ | S35 | A1 | 0.628 | 7.043 eV |
| ▸ | S36 | B1 | 0.000 | 7.102 eV |
| ▸ | S37 | A2 | 0.000 | 7.105 eV |
| ▸ | S38 | B2 | 0.006 | 7.168 eV |
| ▸ | S39 | A1 | 0.015 | 7.172 eV |
| ▸ | S40 | B1 | 0.006 | 7.223 eV |
| ▸ | S41 | A2 | 0.000 | 7.266 eV |
| ▸ | S42 | B1 | 0.001 | 7.267 eV |
| ▸ | S43 | A1 | 0.603 | 7.269 eV |
| ▸ | S44 | A1 | 0.117 | 7.291 eV |
| ▸ | S45 | B2 | 0.197 | 7.296 eV |
| ▸ | S46 | B1 | 0.000 | 7.306 eV |
| ▸ | S47 | A2 | 0.000 | 7.361 eV |
| ▸ | S48 | B2 | 0.032 | 7.379 eV |
| ▸ | S49 | A2 | 0.000 | 7.582 eV |
| ▸ | S50 | B1 | 0.002 | 7.596 eV |
| ▸ | S51 | B1 | 0.001 | 7.623 eV |
| ▸ | S52 | A2 | 0.000 | 7.636 eV |
| ▸ | S53 | A1 | 0.000 | 7.636 eV |
| ▸ | S54 | B1 | 0.002 | 7.697 eV |
| ▸ | S55 | B2 | 0.626 | 7.704 eV |
| ▸ | S56 | A1 | 0.642 | 7.707 eV |
| ▸ | S57 | A2 | 0.000 | 7.716 eV |
| ▸ | S58 | A2 | 0.000 | 7.775 eV |
| ▸ | S59 | B2 | 0.046 | 7.829 eV |
| ▸ | S60 | A2 | 0.000 | 7.898 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 07:50:29
Added 2026-09-14 06:57:12
Legacy ID None
System
Full Name 3,10-Dibromoperylene
Short Name 3,10-dibromoperylene
PubChem CID 11090875
Formula C20H10Br2
Mass 410.1 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1786 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix