TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.044 | 4.460 eV |
| ▸ | S2 | A' | 0.211 | 4.886 eV |
| ▸ | S3 | A' | 0.156 | 5.540 eV |
| ▸ | S4 | A' | 0.110 | 5.938 eV |
| ▸ | S5 | A" | 0.000 | 6.080 eV |
| ▸ | S6 | A' | 1.245 | 6.126 eV |
| ▸ | S7 | A' | 0.147 | 6.522 eV |
| ▸ | S8 | A' | 0.467 | 6.664 eV |
| ▸ | S9 | A" | 0.000 | 6.772 eV |
| ▸ | S10 | A' | 0.205 | 6.877 eV |
| ▸ | S11 | A' | 0.010 | 6.918 eV |
| ▸ | S12 | A" | 0.000 | 6.927 eV |
| ▸ | S13 | A" | 0.001 | 7.032 eV |
| ▸ | S14 | A' | 0.283 | 7.216 eV |
| ▸ | S15 | A" | 0.000 | 7.268 eV |
| ▸ | S16 | A" | 0.003 | 7.366 eV |
| ▸ | S17 | A" | 0.002 | 7.428 eV |
| ▸ | S18 | A" | 0.004 | 7.566 eV |
| ▸ | S19 | A" | 0.002 | 7.591 eV |
| ▸ | S20 | A" | 0.003 | 7.686 eV |
| ▸ | S21 | A' | 0.268 | 7.705 eV |
| ▸ | S22 | A" | 0.004 | 7.707 eV |
| ▸ | S23 | A" | 0.001 | 7.796 eV |
| ▸ | S24 | A' | 0.068 | 7.829 eV |
| ▸ | S25 | A" | 0.001 | 7.924 eV |
| ▸ | S26 | A" | 0.001 | 7.958 eV |
| ▸ | S27 | A' | 0.215 | 8.042 eV |
| ▸ | S28 | A" | 0.002 | 8.112 eV |
| ▸ | S29 | A" | 0.000 | 8.143 eV |
| ▸ | S30 | A' | 0.019 | 8.159 eV |
| ▸ | S31 | A" | 0.000 | 8.306 eV |
| ▸ | S32 | A" | 0.001 | 8.337 eV |
| ▸ | S33 | A" | 0.000 | 8.413 eV |
| ▸ | S34 | A" | 0.000 | 8.438 eV |
| ▸ | S35 | A' | 0.055 | 8.453 eV |
| ▸ | S36 | A" | 0.002 | 8.555 eV |
| ▸ | S37 | A" | 0.000 | 8.581 eV |
| ▸ | S38 | A' | 0.524 | 8.589 eV |
| ▸ | S39 | A" | 0.000 | 8.606 eV |
| ▸ | S40 | A" | 0.000 | 8.681 eV |
| ▸ | S41 | A" | 0.006 | 8.704 eV |
| ▸ | S42 | A" | 0.000 | 8.739 eV |
| ▸ | S43 | A' | 0.146 | 8.892 eV |
| ▸ | S44 | A" | 0.006 | 8.926 eV |
| ▸ | S45 | A" | 0.001 | 8.964 eV |
| ▸ | S46 | A" | 0.000 | 9.043 eV |
| ▸ | S47 | A' | 0.073 | 9.050 eV |
| ▸ | S48 | A" | 0.003 | 9.068 eV |
| ▸ | S49 | A" | 0.001 | 9.109 eV |
| ▸ | S50 | A" | 0.000 | 9.124 eV |
| ▸ | S51 | A' | 0.097 | 9.153 eV |
| ▸ | S52 | A" | 0.000 | 9.313 eV |
| ▸ | S53 | A' | 0.027 | 9.315 eV |
| ▸ | S54 | A" | 0.001 | 9.347 eV |
| ▸ | S55 | A" | 0.000 | 9.375 eV |
| ▸ | S56 | A" | 0.000 | 9.399 eV |
| ▸ | S57 | A" | 0.000 | 9.418 eV |
| ▸ | S58 | A" | 0.010 | 9.500 eV |
| ▸ | S59 | A' | 0.034 | 9.512 eV |
| ▸ | S60 | A" | 0.001 | 9.578 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15138.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:30:20
Added 2026-09-10 19:58:06
Legacy ID None
System
Full Name 3-Methyl-9H-carbazole
Short Name 3-methylcarbazole
PubChem CID 20746
Formula C13H11N
Mass 181.2 u
Point Group Cs
Orientation xy
Aliases
6-methylcarbazole
9H-Carbazole, 3-methyl-
Carbazole, 3-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1313 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix