TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.026 | 4.457 eV |
| ▸ | S2 | A' | 0.308 | 4.640 eV |
| ▸ | S3 | A' | 0.043 | 5.311 eV |
| ▸ | S4 | A" | 0.000 | 5.319 eV |
| ▸ | S5 | A" | 0.000 | 5.511 eV |
| ▸ | S6 | A" | 0.000 | 5.570 eV |
| ▸ | S7 | A' | 0.044 | 5.636 eV |
| ▸ | S8 | A' | 1.903 | 5.779 eV |
| ▸ | S9 | A' | 0.506 | 5.942 eV |
| ▸ | S10 | A" | 0.000 | 6.180 eV |
| ▸ | S11 | A' | 0.097 | 6.271 eV |
| ▸ | S12 | A" | 0.001 | 6.498 eV |
| ▸ | S13 | A' | 0.045 | 6.545 eV |
| ▸ | S14 | A' | 0.063 | 6.690 eV |
| ▸ | S15 | A" | 0.001 | 6.705 eV |
| ▸ | S16 | A' | 0.059 | 6.755 eV |
| ▸ | S17 | A' | 0.000 | 6.873 eV |
| ▸ | S18 | A" | 0.001 | 7.009 eV |
| ▸ | S19 | A' | 0.016 | 7.017 eV |
| ▸ | S20 | A" | 0.001 | 7.060 eV |
| ▸ | S21 | A' | 0.102 | 7.069 eV |
| ▸ | S22 | A" | 0.000 | 7.075 eV |
| ▸ | S23 | A' | 0.211 | 7.212 eV |
| ▸ | S24 | A" | 0.001 | 7.237 eV |
| ▸ | S25 | A' | 0.034 | 7.315 eV |
| ▸ | S26 | A" | 0.000 | 7.315 eV |
| ▸ | S27 | A' | 0.110 | 7.369 eV |
| ▸ | S28 | A" | 0.008 | 7.419 eV |
| ▸ | S29 | A" | 0.000 | 7.443 eV |
| ▸ | S30 | A" | 0.002 | 7.472 eV |
| ▸ | S31 | A' | 0.022 | 7.494 eV |
| ▸ | S32 | A" | 0.002 | 7.529 eV |
| ▸ | S33 | A" | 0.000 | 7.564 eV |
| ▸ | S34 | A" | 0.000 | 7.578 eV |
| ▸ | S35 | A" | 0.000 | 7.615 eV |
| ▸ | S36 | A' | 0.198 | 7.697 eV |
| ▸ | S37 | A" | 0.000 | 7.793 eV |
| ▸ | S38 | A' | 0.027 | 7.807 eV |
| ▸ | S39 | A" | 0.000 | 7.848 eV |
| ▸ | S40 | A" | 0.002 | 7.941 eV |
| ▸ | S41 | A' | 0.254 | 7.984 eV |
| ▸ | S42 | A" | 0.002 | 7.993 eV |
| ▸ | S43 | A" | 0.000 | 8.057 eV |
| ▸ | S44 | A" | 0.001 | 8.090 eV |
| ▸ | S45 | A' | 0.044 | 8.130 eV |
| ▸ | S46 | A" | 0.000 | 8.228 eV |
| ▸ | S47 | A" | 0.007 | 8.245 eV |
| ▸ | S48 | A" | 0.000 | 8.268 eV |
| ▸ | S49 | A" | 0.000 | 8.303 eV |
| ▸ | S50 | A" | 0.000 | 8.362 eV |
| ▸ | S51 | A' | 0.453 | 8.407 eV |
| ▸ | S52 | A" | 0.003 | 8.439 eV |
| ▸ | S53 | A" | 0.000 | 8.534 eV |
| ▸ | S54 | A' | 0.004 | 8.542 eV |
| ▸ | S55 | A' | 0.235 | 8.626 eV |
| ▸ | S56 | A" | 0.000 | 8.635 eV |
| ▸ | S57 | A" | 0.002 | 8.650 eV |
| ▸ | S58 | A" | 0.000 | 8.677 eV |
| ▸ | S59 | A' | 0.007 | 8.699 eV |
| ▸ | S60 | A" | 0.003 | 8.756 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87682.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:39:29
Added 2026-09-10 20:13:39
Legacy ID None
System
Full Name 7-Bromo-1,10-dihydropyrrolo[2,3-a]carbazole
Short Name 7-bromo-1,10-dihydropyrrolo[2,3-a]carbazole
PubChem CID 44479463
Formula C14H9BrN2
Mass 285.1 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1392 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix