TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.096 | 3.048 eV |
| ▸ | S2 | A1 | 0.010 | 3.719 eV |
| ▸ | S3 | B1 | 0.002 | 4.402 eV |
| ▸ | S4 | B1 | 0.003 | 4.554 eV |
| ▸ | S5 | A2 | 0.000 | 4.862 eV |
| ▸ | S6 | A1 | 2.817 | 4.991 eV |
| ▸ | S7 | A1 | 1.915 | 5.213 eV |
| ▸ | S8 | B1 | 0.001 | 5.399 eV |
| ▸ | S9 | B1 | 0.000 | 5.505 eV |
| ▸ | S10 | A2 | 0.000 | 5.528 eV |
| ▸ | S11 | B1 | 0.000 | 5.625 eV |
| ▸ | S12 | B2 | 0.000 | 5.635 eV |
| ▸ | S13 | A1 | 0.124 | 5.958 eV |
| ▸ | S14 | B1 | 0.115 | 6.000 eV |
| ▸ | S15 | B2 | 0.000 | 6.194 eV |
| ▸ | S16 | B1 | 0.000 | 6.275 eV |
| ▸ | S17 | A1 | 0.022 | 6.329 eV |
| ▸ | S18 | B2 | 0.000 | 6.347 eV |
| ▸ | S19 | B2 | 0.000 | 6.371 eV |
| ▸ | S20 | B1 | 0.017 | 6.376 eV |
| ▸ | S21 | A2 | 0.000 | 6.489 eV |
| ▸ | S22 | A1 | 0.006 | 6.525 eV |
| ▸ | S23 | A2 | 0.000 | 6.567 eV |
| ▸ | S24 | B2 | 0.000 | 6.648 eV |
| ▸ | S25 | A2 | 0.000 | 6.677 eV |
| ▸ | S26 | B2 | 0.000 | 6.679 eV |
| ▸ | S27 | B1 | 0.345 | 6.728 eV |
| ▸ | S28 | A1 | 0.027 | 6.757 eV |
| ▸ | S29 | B1 | 0.001 | 6.871 eV |
| ▸ | S30 | A1 | 0.000 | 6.920 eV |
| ▸ | S31 | A1 | 0.000 | 6.947 eV |
| ▸ | S32 | A2 | 0.000 | 6.962 eV |
| ▸ | S33 | B2 | 0.000 | 7.056 eV |
| ▸ | S34 | B1 | 0.058 | 7.065 eV |
| ▸ | S35 | B2 | 0.000 | 7.128 eV |
| ▸ | S36 | A1 | 0.000 | 7.170 eV |
| ▸ | S37 | A2 | 0.000 | 7.278 eV |
| ▸ | S38 | B1 | 0.000 | 7.335 eV |
| ▸ | S39 | A2 | 0.000 | 7.435 eV |
| ▸ | S40 | B2 | 0.000 | 7.435 eV |
| ▸ | S41 | A2 | 0.000 | 7.446 eV |
| ▸ | S42 | B2 | 0.000 | 7.501 eV |
| ▸ | S43 | A2 | 0.000 | 7.520 eV |
| ▸ | S44 | B1 | 0.071 | 7.535 eV |
| ▸ | S45 | A1 | 0.011 | 7.562 eV |
| ▸ | S46 | A1 | 0.039 | 7.615 eV |
| ▸ | S47 | B1 | 0.002 | 7.649 eV |
| ▸ | S48 | A2 | 0.000 | 7.674 eV |
| ▸ | S49 | A2 | 0.000 | 7.771 eV |
| ▸ | S50 | B2 | 0.006 | 7.777 eV |
| ▸ | S51 | A2 | 0.000 | 7.809 eV |
| ▸ | S52 | A1 | 0.003 | 7.845 eV |
| ▸ | S53 | A2 | 0.000 | 7.939 eV |
| ▸ | S54 | A2 | 0.000 | 7.942 eV |
| ▸ | S55 | B1 | 0.001 | 7.944 eV |
| ▸ | S56 | A1 | 0.002 | 8.067 eV |
| ▸ | S57 | A2 | 0.000 | 8.109 eV |
| ▸ | S58 | A2 | 0.000 | 8.135 eV |
| ▸ | S59 | B1 | 0.032 | 8.150 eV |
| ▸ | S60 | B2 | 0.012 | 8.176 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -158916.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:22:20
Added 2026-09-14 06:54:58
Legacy ID None
System
Full Name 2,3-Dibromotetracene
Short Name 2,3-dibromotetracene
PubChem CID 13949795
Formula C18H10Br2
Mass 386.1 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1778 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix