TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.062 | 4.033 eV |
| ▸ | S2 | A' | 0.054 | 4.352 eV |
| ▸ | S3 | A" | 0.002 | 4.723 eV |
| ▸ | S4 | A' | 0.261 | 5.116 eV |
| ▸ | S5 | A' | 1.451 | 5.387 eV |
| ▸ | S6 | A' | 0.092 | 5.550 eV |
| ▸ | S7 | A" | 0.003 | 5.705 eV |
| ▸ | S8 | A' | 0.567 | 5.944 eV |
| ▸ | S9 | A' | 0.256 | 5.981 eV |
| ▸ | S10 | A" | 0.000 | 6.010 eV |
| ▸ | S11 | A' | 0.135 | 6.257 eV |
| ▸ | S12 | A' | 0.362 | 6.442 eV |
| ▸ | S13 | A' | 0.107 | 6.515 eV |
| ▸ | S14 | A' | 0.312 | 6.707 eV |
| ▸ | S15 | A' | 0.019 | 6.757 eV |
| ▸ | S16 | A" | 0.000 | 6.888 eV |
| ▸ | S17 | A" | 0.001 | 6.908 eV |
| ▸ | S18 | A' | 0.003 | 6.974 eV |
| ▸ | S19 | A" | 0.000 | 7.062 eV |
| ▸ | S20 | A" | 0.000 | 7.105 eV |
| ▸ | S21 | A" | 0.001 | 7.113 eV |
| ▸ | S22 | A' | 0.072 | 7.198 eV |
| ▸ | S23 | A" | 0.001 | 7.264 eV |
| ▸ | S24 | A' | 0.027 | 7.483 eV |
| ▸ | S25 | A" | 0.002 | 7.494 eV |
| ▸ | S26 | A' | 0.014 | 7.515 eV |
| ▸ | S27 | A" | 0.000 | 7.576 eV |
| ▸ | S28 | A" | 0.000 | 7.598 eV |
| ▸ | S29 | A" | 0.003 | 7.630 eV |
| ▸ | S30 | A' | 0.069 | 7.642 eV |
| ▸ | S31 | A' | 0.083 | 7.834 eV |
| ▸ | S32 | A" | 0.005 | 7.845 eV |
| ▸ | S33 | A" | 0.001 | 7.891 eV |
| ▸ | S34 | A" | 0.001 | 7.915 eV |
| ▸ | S35 | A' | 0.013 | 8.030 eV |
| ▸ | S36 | A" | 0.002 | 8.031 eV |
| ▸ | S37 | A' | 0.064 | 8.107 eV |
| ▸ | S38 | A" | 0.005 | 8.115 eV |
| ▸ | S39 | A" | 0.002 | 8.123 eV |
| ▸ | S40 | A" | 0.000 | 8.169 eV |
| ▸ | S41 | A' | 0.416 | 8.220 eV |
| ▸ | S42 | A" | 0.002 | 8.226 eV |
| ▸ | S43 | A" | 0.001 | 8.230 eV |
| ▸ | S44 | A" | 0.001 | 8.375 eV |
| ▸ | S45 | A" | 0.001 | 8.383 eV |
| ▸ | S46 | A' | 0.044 | 8.439 eV |
| ▸ | S47 | A' | 0.002 | 8.455 eV |
| ▸ | S48 | A" | 0.002 | 8.460 eV |
| ▸ | S49 | A" | 0.000 | 8.487 eV |
| ▸ | S50 | A' | 0.246 | 8.592 eV |
| ▸ | S51 | A" | 0.001 | 8.612 eV |
| ▸ | S52 | A' | 0.015 | 8.669 eV |
| ▸ | S53 | A" | 0.000 | 8.685 eV |
| ▸ | S54 | A" | 0.000 | 8.716 eV |
| ▸ | S55 | A' | 0.291 | 8.746 eV |
| ▸ | S56 | A" | 0.001 | 8.769 eV |
| ▸ | S57 | A" | 0.001 | 8.825 eV |
| ▸ | S58 | A" | 0.000 | 8.828 eV |
| ▸ | S59 | A" | 0.000 | 8.856 eV |
| ▸ | S60 | A' | 0.027 | 8.862 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18685.89
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:50:19
Added 2026-09-10 20:08:27
Legacy ID None
System
Full Name 6H-pyrido[4,3-b]carbazole
Short Name 5,11-didemethylellipticine
PubChem CID 97666
Formula C15H10N2
Mass 218.3 u
Point Group Cs
Orientation xy
Aliases pyrido[4,3-b]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 |
|---|---|---|---|---|---|---|---|
| 1370 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix