TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.062 | 4.475 eV |
| ▸ | S2 | A' | 0.156 | 4.926 eV |
| ▸ | S3 | A' | 0.123 | 5.537 eV |
| ▸ | S4 | A" | 0.000 | 5.905 eV |
| ▸ | S5 | A' | 0.257 | 5.926 eV |
| ▸ | S6 | A' | 1.077 | 6.036 eV |
| ▸ | S7 | A' | 0.239 | 6.535 eV |
| ▸ | S8 | A' | 0.370 | 6.607 eV |
| ▸ | S9 | A" | 0.000 | 6.619 eV |
| ▸ | S10 | A' | 0.039 | 6.840 eV |
| ▸ | S11 | A" | 0.000 | 6.865 eV |
| ▸ | S12 | A" | 0.000 | 6.925 eV |
| ▸ | S13 | A' | 0.268 | 6.962 eV |
| ▸ | S14 | A' | 0.186 | 7.091 eV |
| ▸ | S15 | A" | 0.001 | 7.160 eV |
| ▸ | S16 | A" | 0.002 | 7.278 eV |
| ▸ | S17 | A" | 0.004 | 7.347 eV |
| ▸ | S18 | A" | 0.006 | 7.375 eV |
| ▸ | S19 | A" | 0.004 | 7.589 eV |
| ▸ | S20 | A' | 0.071 | 7.593 eV |
| ▸ | S21 | A" | 0.002 | 7.601 eV |
| ▸ | S22 | A" | 0.001 | 7.614 eV |
| ▸ | S23 | A' | 0.168 | 7.666 eV |
| ▸ | S24 | A" | 0.001 | 7.794 eV |
| ▸ | S25 | A" | 0.001 | 7.806 eV |
| ▸ | S26 | A' | 0.181 | 7.854 eV |
| ▸ | S27 | A" | 0.001 | 7.925 eV |
| ▸ | S28 | A" | 0.003 | 7.969 eV |
| ▸ | S29 | A" | 0.001 | 8.097 eV |
| ▸ | S30 | A' | 0.213 | 8.117 eV |
| ▸ | S31 | A" | 0.000 | 8.229 eV |
| ▸ | S32 | A' | 0.009 | 8.310 eV |
| ▸ | S33 | A" | 0.001 | 8.314 eV |
| ▸ | S34 | A" | 0.001 | 8.352 eV |
| ▸ | S35 | A" | 0.001 | 8.467 eV |
| ▸ | S36 | A" | 0.001 | 8.489 eV |
| ▸ | S37 | A" | 0.001 | 8.529 eV |
| ▸ | S38 | A" | 0.001 | 8.544 eV |
| ▸ | S39 | A' | 0.068 | 8.568 eV |
| ▸ | S40 | A" | 0.000 | 8.603 eV |
| ▸ | S41 | A" | 0.001 | 8.657 eV |
| ▸ | S42 | A' | 0.812 | 8.684 eV |
| ▸ | S43 | A" | 0.001 | 8.703 eV |
| ▸ | S44 | A" | 0.006 | 8.728 eV |
| ▸ | S45 | A' | 0.026 | 8.807 eV |
| ▸ | S46 | A" | 0.000 | 8.886 eV |
| ▸ | S47 | A" | 0.002 | 8.929 eV |
| ▸ | S48 | A' | 0.083 | 8.974 eV |
| ▸ | S49 | A" | 0.000 | 8.983 eV |
| ▸ | S50 | A' | 0.060 | 9.026 eV |
| ▸ | S51 | A" | 0.004 | 9.057 eV |
| ▸ | S52 | A' | 0.051 | 9.075 eV |
| ▸ | S53 | A" | 0.000 | 9.088 eV |
| ▸ | S54 | A" | 0.002 | 9.111 eV |
| ▸ | S55 | A" | 0.005 | 9.159 eV |
| ▸ | S56 | A' | 0.010 | 9.210 eV |
| ▸ | S57 | A" | 0.000 | 9.217 eV |
| ▸ | S58 | A" | 0.000 | 9.249 eV |
| ▸ | S59 | A" | 0.002 | 9.298 eV |
| ▸ | S60 | A" | 0.004 | 9.326 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16208.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:12:21
Added 2026-09-10 19:35:30
Legacy ID None
System
Full Name 1,4-Dimethyl-9H-carbazole
Short Name 1,4-dimethylcarbazole
PubChem CID 96998
Formula C14H13N
Mass 195.3 u
Point Group Cs
Orientation xy
Aliases
9H-Carbazole, 1,4-dimethyl-
APYQ
Carbazole, 1,4-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1185 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix