TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.045 | 4.268 eV |
| ▸ | S2 | A' | 0.030 | 4.444 eV |
| ▸ | S3 | A' | 0.390 | 4.920 eV |
| ▸ | S4 | A' | 0.688 | 5.222 eV |
| ▸ | S5 | A' | 0.388 | 5.640 eV |
| ▸ | S6 | A' | 0.492 | 5.812 eV |
| ▸ | S7 | A" | 0.000 | 5.981 eV |
| ▸ | S8 | A' | 0.410 | 6.088 eV |
| ▸ | S9 | A' | 0.133 | 6.277 eV |
| ▸ | S10 | A' | 0.138 | 6.374 eV |
| ▸ | S11 | A" | 0.000 | 6.483 eV |
| ▸ | S12 | A' | 0.041 | 6.521 eV |
| ▸ | S13 | A' | 0.409 | 6.556 eV |
| ▸ | S14 | A' | 0.196 | 6.808 eV |
| ▸ | S15 | A" | 0.001 | 6.898 eV |
| ▸ | S16 | A' | 0.159 | 7.001 eV |
| ▸ | S17 | A" | 0.000 | 7.014 eV |
| ▸ | S18 | A' | 0.110 | 7.140 eV |
| ▸ | S19 | A' | 0.024 | 7.178 eV |
| ▸ | S20 | A" | 0.001 | 7.284 eV |
| ▸ | S21 | A" | 0.001 | 7.313 eV |
| ▸ | S22 | A" | 0.006 | 7.381 eV |
| ▸ | S23 | A" | 0.000 | 7.445 eV |
| ▸ | S24 | A' | 0.047 | 7.461 eV |
| ▸ | S25 | A" | 0.004 | 7.500 eV |
| ▸ | S26 | A" | 0.001 | 7.583 eV |
| ▸ | S27 | A' | 0.534 | 7.602 eV |
| ▸ | S28 | A" | 0.000 | 7.603 eV |
| ▸ | S29 | A' | 0.077 | 7.653 eV |
| ▸ | S30 | A" | 0.001 | 7.732 eV |
| ▸ | S31 | A" | 0.001 | 7.738 eV |
| ▸ | S32 | A" | 0.001 | 7.765 eV |
| ▸ | S33 | A" | 0.002 | 7.847 eV |
| ▸ | S34 | A" | 0.000 | 7.934 eV |
| ▸ | S35 | A' | 0.023 | 7.938 eV |
| ▸ | S36 | A" | 0.001 | 7.998 eV |
| ▸ | S37 | A" | 0.000 | 8.035 eV |
| ▸ | S38 | A' | 0.004 | 8.067 eV |
| ▸ | S39 | A" | 0.002 | 8.106 eV |
| ▸ | S40 | A" | 0.002 | 8.169 eV |
| ▸ | S41 | A' | 0.461 | 8.273 eV |
| ▸ | S42 | A" | 0.000 | 8.330 eV |
| ▸ | S43 | A" | 0.000 | 8.368 eV |
| ▸ | S44 | A' | 0.106 | 8.432 eV |
| ▸ | S45 | A" | 0.000 | 8.439 eV |
| ▸ | S46 | A" | 0.005 | 8.449 eV |
| ▸ | S47 | A" | 0.000 | 8.455 eV |
| ▸ | S48 | A" | 0.001 | 8.490 eV |
| ▸ | S49 | A" | 0.001 | 8.528 eV |
| ▸ | S50 | A' | 0.198 | 8.530 eV |
| ▸ | S51 | A" | 0.004 | 8.557 eV |
| ▸ | S52 | A' | 0.134 | 8.609 eV |
| ▸ | S53 | A" | 0.001 | 8.633 eV |
| ▸ | S54 | A" | 0.002 | 8.703 eV |
| ▸ | S55 | A' | 0.073 | 8.708 eV |
| ▸ | S56 | A" | 0.002 | 8.737 eV |
| ▸ | S57 | A" | 0.000 | 8.781 eV |
| ▸ | S58 | A' | 0.025 | 8.823 eV |
| ▸ | S59 | A" | 0.001 | 8.827 eV |
| ▸ | S60 | A" | 0.000 | 8.847 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18249.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:51:33
Added 2026-09-10 20:57:00
Legacy ID None
System
Full Name 11H-benzo[a]carbazole
Short Name benzo[a]carbazole
PubChem CID 9196
Formula C16H11N
Mass 217.3 u
Point Group Cs
Orientation xy
Aliases
BENZO(A)CARBAZOLE
benzo[1,2]carbazole
benzo[3,4]carbazole
Benzocarbazole
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 |
|---|---|---|---|---|---|---|---|
| 1571 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix