TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.034 | 4.409 eV |
| ▸ | S2 | A" | 0.000 | 4.556 eV |
| ▸ | S3 | A' | 0.180 | 4.856 eV |
| ▸ | S4 | A' | 0.002 | 5.376 eV |
| ▸ | S5 | A' | 0.327 | 5.424 eV |
| ▸ | S6 | A" | 0.000 | 5.719 eV |
| ▸ | S7 | A' | 0.133 | 5.896 eV |
| ▸ | S8 | A' | 1.191 | 5.969 eV |
| ▸ | S9 | A" | 0.000 | 6.116 eV |
| ▸ | S10 | A" | 0.000 | 6.203 eV |
| ▸ | S11 | A" | 0.001 | 6.276 eV |
| ▸ | S12 | A' | 0.145 | 6.357 eV |
| ▸ | S13 | A' | 0.403 | 6.403 eV |
| ▸ | S14 | A' | 0.181 | 6.733 eV |
| ▸ | S15 | A' | 0.027 | 6.857 eV |
| ▸ | S16 | A" | 0.000 | 6.859 eV |
| ▸ | S17 | A" | 0.000 | 6.899 eV |
| ▸ | S18 | A' | 0.205 | 7.028 eV |
| ▸ | S19 | A" | 0.000 | 7.142 eV |
| ▸ | S20 | A' | 0.075 | 7.162 eV |
| ▸ | S21 | A' | 0.243 | 7.250 eV |
| ▸ | S22 | A" | 0.000 | 7.315 eV |
| ▸ | S23 | A" | 0.001 | 7.396 eV |
| ▸ | S24 | A" | 0.004 | 7.465 eV |
| ▸ | S25 | A" | 0.001 | 7.535 eV |
| ▸ | S26 | A' | 0.316 | 7.622 eV |
| ▸ | S27 | A" | 0.001 | 7.625 eV |
| ▸ | S28 | A" | 0.004 | 7.705 eV |
| ▸ | S29 | A" | 0.004 | 7.800 eV |
| ▸ | S30 | A' | 0.048 | 7.829 eV |
| ▸ | S31 | A" | 0.001 | 7.845 eV |
| ▸ | S32 | A" | 0.010 | 7.873 eV |
| ▸ | S33 | A" | 0.002 | 8.002 eV |
| ▸ | S34 | A" | 0.002 | 8.027 eV |
| ▸ | S35 | A' | 0.025 | 8.048 eV |
| ▸ | S36 | A" | 0.001 | 8.103 eV |
| ▸ | S37 | A" | 0.006 | 8.148 eV |
| ▸ | S38 | A' | 0.332 | 8.179 eV |
| ▸ | S39 | A" | 0.000 | 8.279 eV |
| ▸ | S40 | A" | 0.000 | 8.337 eV |
| ▸ | S41 | A" | 0.004 | 8.366 eV |
| ▸ | S42 | A" | 0.000 | 8.394 eV |
| ▸ | S43 | A" | 0.000 | 8.474 eV |
| ▸ | S44 | A' | 0.297 | 8.475 eV |
| ▸ | S45 | A" | 0.002 | 8.529 eV |
| ▸ | S46 | A" | 0.002 | 8.563 eV |
| ▸ | S47 | A" | 0.000 | 8.598 eV |
| ▸ | S48 | A' | 0.309 | 8.599 eV |
| ▸ | S49 | A' | 0.047 | 8.619 eV |
| ▸ | S50 | A" | 0.001 | 8.723 eV |
| ▸ | S51 | A" | 0.007 | 8.729 eV |
| ▸ | S52 | A' | 0.292 | 8.781 eV |
| ▸ | S53 | A" | 0.004 | 8.848 eV |
| ▸ | S54 | A" | 0.006 | 8.873 eV |
| ▸ | S55 | A" | 0.000 | 8.884 eV |
| ▸ | S56 | A" | 0.001 | 8.907 eV |
| ▸ | S57 | A' | 0.124 | 8.958 eV |
| ▸ | S58 | A' | 0.037 | 9.009 eV |
| ▸ | S59 | A' | 0.196 | 9.044 eV |
| ▸ | S60 | A" | 0.002 | 9.078 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22153.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:21:51
Added 2026-09-10 19:56:48
Legacy ID None
System
Full Name 3-Iodo-9H-carbazole
Short Name 3-iodo-9H-carbazole
PubChem CID 3678069
Formula C12H8IN
Mass 293.1 u
Point Group Cs
Orientation xy
Aliases
3-iodocarbazole
9H-Carbazole, 3-iodo-
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 |
|---|---|---|---|---|---|---|---|
| 1306 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix