TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.031 | 4.328 eV |
| ▸ | S2 | B1 | 0.194 | 4.794 eV |
| ▸ | S3 | B1 | 0.315 | 5.347 eV |
| ▸ | S4 | A2 | 0.000 | 5.562 eV |
| ▸ | S5 | B2 | 0.000 | 5.584 eV |
| ▸ | S6 | A1 | 0.034 | 5.865 eV |
| ▸ | S7 | B1 | 1.361 | 5.972 eV |
| ▸ | S8 | B2 | 0.000 | 6.200 eV |
| ▸ | S9 | A1 | 0.248 | 6.314 eV |
| ▸ | S10 | B1 | 0.601 | 6.471 eV |
| ▸ | S11 | B2 | 0.000 | 6.547 eV |
| ▸ | S12 | A2 | 0.000 | 6.578 eV |
| ▸ | S13 | B1 | 0.038 | 6.686 eV |
| ▸ | S14 | B2 | 0.002 | 6.784 eV |
| ▸ | S15 | A1 | 0.025 | 6.791 eV |
| ▸ | S16 | A2 | 0.000 | 6.831 eV |
| ▸ | S17 | A1 | 0.000 | 6.862 eV |
| ▸ | S18 | B1 | 0.001 | 6.875 eV |
| ▸ | S19 | A1 | 0.011 | 6.926 eV |
| ▸ | S20 | A2 | 0.000 | 6.956 eV |
| ▸ | S21 | A1 | 0.304 | 7.213 eV |
| ▸ | S22 | A2 | 0.000 | 7.259 eV |
| ▸ | S23 | B2 | 0.000 | 7.322 eV |
| ▸ | S24 | B1 | 0.040 | 7.338 eV |
| ▸ | S25 | A2 | 0.000 | 7.438 eV |
| ▸ | S26 | B2 | 0.000 | 7.448 eV |
| ▸ | S27 | B1 | 0.123 | 7.575 eV |
| ▸ | S28 | B2 | 0.005 | 7.579 eV |
| ▸ | S29 | A1 | 0.069 | 7.589 eV |
| ▸ | S30 | A2 | 0.000 | 7.637 eV |
| ▸ | S31 | B2 | 0.001 | 7.725 eV |
| ▸ | S32 | A2 | 0.000 | 7.783 eV |
| ▸ | S33 | B1 | 0.145 | 7.787 eV |
| ▸ | S34 | B2 | 0.007 | 7.820 eV |
| ▸ | S35 | B2 | 0.002 | 7.867 eV |
| ▸ | S36 | A1 | 0.331 | 7.887 eV |
| ▸ | S37 | A2 | 0.000 | 7.937 eV |
| ▸ | S38 | A2 | 0.000 | 8.024 eV |
| ▸ | S39 | B2 | 0.004 | 8.050 eV |
| ▸ | S40 | A2 | 0.000 | 8.052 eV |
| ▸ | S41 | B2 | 0.000 | 8.147 eV |
| ▸ | S42 | A2 | 0.000 | 8.173 eV |
| ▸ | S43 | B1 | 0.047 | 8.229 eV |
| ▸ | S44 | A1 | 0.001 | 8.266 eV |
| ▸ | S45 | A2 | 0.000 | 8.309 eV |
| ▸ | S46 | B2 | 0.002 | 8.351 eV |
| ▸ | S47 | A2 | 0.000 | 8.397 eV |
| ▸ | S48 | A2 | 0.000 | 8.451 eV |
| ▸ | S49 | B2 | 0.003 | 8.606 eV |
| ▸ | S50 | A2 | 0.000 | 8.642 eV |
| ▸ | S51 | B2 | 0.000 | 8.705 eV |
| ▸ | S52 | A2 | 0.000 | 8.726 eV |
| ▸ | S53 | A1 | 0.358 | 8.735 eV |
| ▸ | S54 | A2 | 0.000 | 8.858 eV |
| ▸ | S55 | B2 | 0.002 | 8.924 eV |
| ▸ | S56 | A2 | 0.000 | 8.974 eV |
| ▸ | S57 | B1 | 0.019 | 8.982 eV |
| ▸ | S58 | B2 | 0.001 | 9.004 eV |
| ▸ | S59 | B2 | 0.009 | 9.026 eV |
| ▸ | S60 | B1 | 0.039 | 9.059 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -154136.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:33:18
Added 2026-09-10 20:01:37
Legacy ID None
System
Full Name 3,6-Dibromo-9H-carbazole
Short Name 3,6-dibromocarbazole
PubChem CID 274874
Formula C12H7Br2N
Mass 325.0 u
Point Group C2v
Orientation xz
Aliases
9H-Carbazole, 3,6-dibromo-
Carbazole, 3,6-dibromo-
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 |
|---|---|---|---|---|---|---|---|
| 1331 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix