TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.041 | 4.417 eV |
| ▸ | S2 | A' | 0.190 | 4.870 eV |
| ▸ | S3 | A' | 0.230 | 5.488 eV |
| ▸ | S4 | A' | 0.061 | 5.921 eV |
| ▸ | S5 | A' | 1.212 | 6.081 eV |
| ▸ | S6 | A" | 0.000 | 6.142 eV |
| ▸ | S7 | A" | 0.000 | 6.329 eV |
| ▸ | S8 | A' | 0.140 | 6.475 eV |
| ▸ | S9 | A' | 0.665 | 6.670 eV |
| ▸ | S10 | A' | 0.064 | 6.857 eV |
| ▸ | S11 | A" | 0.000 | 6.883 eV |
| ▸ | S12 | A' | 0.012 | 6.929 eV |
| ▸ | S13 | A" | 0.001 | 7.082 eV |
| ▸ | S14 | A" | 0.000 | 7.154 eV |
| ▸ | S15 | A' | 0.275 | 7.227 eV |
| ▸ | S16 | A" | 0.002 | 7.334 eV |
| ▸ | S17 | A" | 0.002 | 7.456 eV |
| ▸ | S18 | A" | 0.000 | 7.533 eV |
| ▸ | S19 | A' | 0.045 | 7.546 eV |
| ▸ | S20 | A" | 0.001 | 7.626 eV |
| ▸ | S21 | A' | 0.278 | 7.693 eV |
| ▸ | S22 | A" | 0.002 | 7.743 eV |
| ▸ | S23 | A" | 0.009 | 7.842 eV |
| ▸ | S24 | A' | 0.072 | 7.861 eV |
| ▸ | S25 | A" | 0.001 | 7.863 eV |
| ▸ | S26 | A" | 0.000 | 7.950 eV |
| ▸ | S27 | A" | 0.000 | 7.978 eV |
| ▸ | S28 | A" | 0.000 | 8.009 eV |
| ▸ | S29 | A' | 0.078 | 8.102 eV |
| ▸ | S30 | A' | 0.183 | 8.160 eV |
| ▸ | S31 | A" | 0.000 | 8.170 eV |
| ▸ | S32 | A" | 0.003 | 8.193 eV |
| ▸ | S33 | A' | 0.011 | 8.243 eV |
| ▸ | S34 | A" | 0.000 | 8.263 eV |
| ▸ | S35 | A" | 0.001 | 8.393 eV |
| ▸ | S36 | A" | 0.000 | 8.468 eV |
| ▸ | S37 | A' | 0.173 | 8.504 eV |
| ▸ | S38 | A" | 0.001 | 8.513 eV |
| ▸ | S39 | A" | 0.001 | 8.552 eV |
| ▸ | S40 | A" | 0.000 | 8.610 eV |
| ▸ | S41 | A" | 0.001 | 8.651 eV |
| ▸ | S42 | A' | 0.148 | 8.758 eV |
| ▸ | S43 | A" | 0.001 | 8.779 eV |
| ▸ | S44 | A" | 0.001 | 8.789 eV |
| ▸ | S45 | A" | 0.000 | 8.840 eV |
| ▸ | S46 | A' | 0.332 | 8.868 eV |
| ▸ | S47 | A" | 0.003 | 8.868 eV |
| ▸ | S48 | A" | 0.000 | 8.952 eV |
| ▸ | S49 | A" | 0.000 | 9.026 eV |
| ▸ | S50 | A' | 0.048 | 9.098 eV |
| ▸ | S51 | A" | 0.001 | 9.116 eV |
| ▸ | S52 | A" | 0.000 | 9.153 eV |
| ▸ | S53 | A" | 0.004 | 9.191 eV |
| ▸ | S54 | A" | 0.000 | 9.259 eV |
| ▸ | S55 | A" | 0.002 | 9.435 eV |
| ▸ | S56 | A" | 0.002 | 9.469 eV |
| ▸ | S57 | A" | 0.000 | 9.479 eV |
| ▸ | S58 | A' | 0.090 | 9.498 eV |
| ▸ | S59 | A' | 0.049 | 9.558 eV |
| ▸ | S60 | A" | 0.005 | 9.570 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26575.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:10:08
Added 2026-09-10 19:54:18
Legacy ID None
System
Full Name 3-Chloro-9H-carbazole
Short Name 3-chlorocarbazole
PubChem CID 520302
Formula C12H8ClN
Mass 201.7 u
Point Group Cs
Orientation xy
Aliases
9H-Carbazole, 3-chloro-
Carbazole, 3-chloro-
Carprofen EP Impurity E
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 |
|---|---|---|---|---|---|---|---|
| 1291 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix