TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.093 | 4.109 eV |
| ▸ | S2 | A' | 0.007 | 4.302 eV |
| ▸ | S3 | A" | 0.002 | 4.745 eV |
| ▸ | S4 | A' | 0.272 | 4.765 eV |
| ▸ | S5 | A' | 0.805 | 5.097 eV |
| ▸ | S6 | A" | 0.002 | 5.263 eV |
| ▸ | S7 | A' | 0.091 | 5.417 eV |
| ▸ | S8 | A' | 0.307 | 5.639 eV |
| ▸ | S9 | A' | 0.968 | 5.960 eV |
| ▸ | S10 | A' | 0.064 | 6.088 eV |
| ▸ | S11 | A" | 0.000 | 6.183 eV |
| ▸ | S12 | A' | 0.006 | 6.299 eV |
| ▸ | S13 | A' | 0.044 | 6.399 eV |
| ▸ | S14 | A' | 0.340 | 6.627 eV |
| ▸ | S15 | A" | 0.000 | 6.678 eV |
| ▸ | S16 | A" | 0.000 | 6.732 eV |
| ▸ | S17 | A' | 0.144 | 6.761 eV |
| ▸ | S18 | A' | 0.460 | 6.831 eV |
| ▸ | S19 | A' | 0.025 | 6.920 eV |
| ▸ | S20 | A" | 0.000 | 6.921 eV |
| ▸ | S21 | A' | 0.015 | 7.138 eV |
| ▸ | S22 | A' | 0.042 | 7.292 eV |
| ▸ | S23 | A" | 0.001 | 7.305 eV |
| ▸ | S24 | A" | 0.002 | 7.341 eV |
| ▸ | S25 | A" | 0.000 | 7.367 eV |
| ▸ | S26 | A' | 0.003 | 7.472 eV |
| ▸ | S27 | A" | 0.003 | 7.503 eV |
| ▸ | S28 | A" | 0.000 | 7.521 eV |
| ▸ | S29 | A' | 0.203 | 7.537 eV |
| ▸ | S30 | A" | 0.001 | 7.552 eV |
| ▸ | S31 | A' | 0.176 | 7.586 eV |
| ▸ | S32 | A" | 0.005 | 7.632 eV |
| ▸ | S33 | A" | 0.000 | 7.672 eV |
| ▸ | S34 | A" | 0.000 | 7.718 eV |
| ▸ | S35 | A" | 0.000 | 7.761 eV |
| ▸ | S36 | A' | 0.168 | 7.783 eV |
| ▸ | S37 | A' | 0.311 | 7.879 eV |
| ▸ | S38 | A" | 0.003 | 7.893 eV |
| ▸ | S39 | A' | 0.002 | 8.024 eV |
| ▸ | S40 | A" | 0.001 | 8.033 eV |
| ▸ | S41 | A" | 0.000 | 8.089 eV |
| ▸ | S42 | A" | 0.000 | 8.112 eV |
| ▸ | S43 | A" | 0.000 | 8.146 eV |
| ▸ | S44 | A" | 0.003 | 8.172 eV |
| ▸ | S45 | A" | 0.004 | 8.218 eV |
| ▸ | S46 | A' | 0.123 | 8.260 eV |
| ▸ | S47 | A" | 0.002 | 8.267 eV |
| ▸ | S48 | A" | 0.001 | 8.295 eV |
| ▸ | S49 | A' | 0.038 | 8.344 eV |
| ▸ | S50 | A" | 0.000 | 8.369 eV |
| ▸ | S51 | A" | 0.001 | 8.394 eV |
| ▸ | S52 | A' | 0.012 | 8.428 eV |
| ▸ | S53 | A" | 0.001 | 8.491 eV |
| ▸ | S54 | A" | 0.000 | 8.544 eV |
| ▸ | S55 | A" | 0.001 | 8.570 eV |
| ▸ | S56 | A' | 0.139 | 8.592 eV |
| ▸ | S57 | A' | 0.353 | 8.652 eV |
| ▸ | S58 | A" | 0.001 | 8.705 eV |
| ▸ | S59 | A" | 0.002 | 8.717 eV |
| ▸ | S60 | A' | 0.071 | 8.751 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21195.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:30:45
Added 2026-09-11 08:00:00
Legacy ID None
System
Full Name 11H-pyrido[4,3-a]carbazole-6-carbonitrile
Short Name 11h-pyrido[4,3-a]carbazole-6-carbonitrile
PubChem CID 12248893
Formula C16H9N3
Mass 243.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1765 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix