TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.173 | 4.219 eV |
| ▸ | S2 | A' | 0.115 | 4.680 eV |
| ▸ | S3 | A' | 0.481 | 5.140 eV |
| ▸ | S4 | A' | 0.127 | 5.577 eV |
| ▸ | S5 | A' | 0.161 | 5.686 eV |
| ▸ | S6 | A" | 0.000 | 5.964 eV |
| ▸ | S7 | A' | 0.787 | 6.154 eV |
| ▸ | S8 | A' | 0.326 | 6.311 eV |
| ▸ | S9 | A' | 0.320 | 6.466 eV |
| ▸ | S10 | A' | 0.267 | 6.689 eV |
| ▸ | S11 | A" | 0.000 | 6.787 eV |
| ▸ | S12 | A' | 0.241 | 6.803 eV |
| ▸ | S13 | A" | 0.000 | 7.016 eV |
| ▸ | S14 | A' | 0.247 | 7.026 eV |
| ▸ | S15 | A" | 0.006 | 7.101 eV |
| ▸ | S16 | A' | 0.117 | 7.236 eV |
| ▸ | S17 | A" | 0.002 | 7.273 eV |
| ▸ | S18 | A" | 0.001 | 7.299 eV |
| ▸ | S19 | A" | 0.000 | 7.351 eV |
| ▸ | S20 | A" | 0.001 | 7.437 eV |
| ▸ | S21 | A' | 0.019 | 7.465 eV |
| ▸ | S22 | A" | 0.001 | 7.477 eV |
| ▸ | S23 | A' | 0.048 | 7.509 eV |
| ▸ | S24 | A" | 0.004 | 7.562 eV |
| ▸ | S25 | A" | 0.001 | 7.636 eV |
| ▸ | S26 | A' | 0.173 | 7.744 eV |
| ▸ | S27 | A" | 0.001 | 7.746 eV |
| ▸ | S28 | A" | 0.000 | 7.795 eV |
| ▸ | S29 | A' | 0.012 | 7.851 eV |
| ▸ | S30 | A" | 0.001 | 7.922 eV |
| ▸ | S31 | A" | 0.000 | 7.997 eV |
| ▸ | S32 | A' | 0.067 | 8.080 eV |
| ▸ | S33 | A" | 0.000 | 8.151 eV |
| ▸ | S34 | A' | 0.030 | 8.180 eV |
| ▸ | S35 | A" | 0.001 | 8.190 eV |
| ▸ | S36 | A" | 0.001 | 8.210 eV |
| ▸ | S37 | A" | 0.000 | 8.339 eV |
| ▸ | S38 | A" | 0.002 | 8.372 eV |
| ▸ | S39 | A' | 0.361 | 8.408 eV |
| ▸ | S40 | A" | 0.000 | 8.451 eV |
| ▸ | S41 | A" | 0.000 | 8.550 eV |
| ▸ | S42 | A" | 0.000 | 8.577 eV |
| ▸ | S43 | A' | 0.102 | 8.583 eV |
| ▸ | S44 | A" | 0.003 | 8.642 eV |
| ▸ | S45 | A" | 0.001 | 8.657 eV |
| ▸ | S46 | A" | 0.000 | 8.675 eV |
| ▸ | S47 | A" | 0.007 | 8.707 eV |
| ▸ | S48 | A" | 0.003 | 8.768 eV |
| ▸ | S49 | A' | 0.013 | 8.836 eV |
| ▸ | S50 | A" | 0.002 | 8.936 eV |
| ▸ | S51 | A' | 0.154 | 8.963 eV |
| ▸ | S52 | A" | 0.001 | 8.968 eV |
| ▸ | S53 | A" | 0.001 | 9.054 eV |
| ▸ | S54 | A' | 0.367 | 9.064 eV |
| ▸ | S55 | A" | 0.001 | 9.091 eV |
| ▸ | S56 | A" | 0.001 | 9.119 eV |
| ▸ | S57 | A" | 0.003 | 9.127 eV |
| ▸ | S58 | A" | 0.000 | 9.187 eV |
| ▸ | S59 | A" | 0.001 | 9.236 eV |
| ▸ | S60 | A' | 0.040 | 9.264 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16174.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:04:43
Added 2026-09-10 21:35:12
Legacy ID None
System
Full Name 1-Ethenyl-9H-carbazole
Short Name pavettine
PubChem CID 15114296
Formula C14H11N
Mass 193.2 u
Point Group Cs
Orientation xy
Aliases vinyl carbazole
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 |
|---|---|---|---|---|---|---|---|
| 1725 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix