TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.107 | 4.020 eV |
| ▸ | S2 | A' | 0.037 | 4.212 eV |
| ▸ | S3 | A' | 0.339 | 4.677 eV |
| ▸ | S4 | A" | 0.002 | 4.741 eV |
| ▸ | S5 | A' | 0.907 | 4.941 eV |
| ▸ | S6 | A" | 0.002 | 5.305 eV |
| ▸ | S7 | A' | 0.105 | 5.311 eV |
| ▸ | S8 | A' | 0.104 | 5.556 eV |
| ▸ | S9 | A' | 0.795 | 5.769 eV |
| ▸ | S10 | A' | 0.013 | 6.004 eV |
| ▸ | S11 | A" | 0.000 | 6.051 eV |
| ▸ | S12 | A' | 0.056 | 6.152 eV |
| ▸ | S13 | A' | 0.027 | 6.372 eV |
| ▸ | S14 | A' | 0.289 | 6.505 eV |
| ▸ | S15 | A' | 0.943 | 6.633 eV |
| ▸ | S16 | A" | 0.000 | 6.653 eV |
| ▸ | S17 | A" | 0.000 | 6.718 eV |
| ▸ | S18 | A' | 0.028 | 6.726 eV |
| ▸ | S19 | A' | 0.016 | 6.857 eV |
| ▸ | S20 | A" | 0.000 | 6.910 eV |
| ▸ | S21 | A" | 0.018 | 7.026 eV |
| ▸ | S22 | A' | 0.225 | 7.039 eV |
| ▸ | S23 | A" | 0.000 | 7.169 eV |
| ▸ | S24 | A' | 0.049 | 7.182 eV |
| ▸ | S25 | A" | 0.002 | 7.231 eV |
| ▸ | S26 | A" | 0.003 | 7.321 eV |
| ▸ | S27 | A" | 0.000 | 7.362 eV |
| ▸ | S28 | A" | 0.002 | 7.419 eV |
| ▸ | S29 | A' | 0.120 | 7.426 eV |
| ▸ | S30 | A' | 0.134 | 7.503 eV |
| ▸ | S31 | A" | 0.001 | 7.524 eV |
| ▸ | S32 | A" | 0.004 | 7.537 eV |
| ▸ | S33 | A" | 0.001 | 7.570 eV |
| ▸ | S34 | A' | 0.181 | 7.599 eV |
| ▸ | S35 | A" | 0.001 | 7.606 eV |
| ▸ | S36 | A' | 0.277 | 7.734 eV |
| ▸ | S37 | A" | 0.009 | 7.736 eV |
| ▸ | S38 | A' | 0.013 | 7.783 eV |
| ▸ | S39 | A" | 0.000 | 7.796 eV |
| ▸ | S40 | A" | 0.000 | 7.807 eV |
| ▸ | S41 | A' | 0.140 | 7.884 eV |
| ▸ | S42 | A' | 0.031 | 7.954 eV |
| ▸ | S43 | A" | 0.001 | 8.010 eV |
| ▸ | S44 | A" | 0.000 | 8.033 eV |
| ▸ | S45 | A" | 0.001 | 8.061 eV |
| ▸ | S46 | A" | 0.000 | 8.129 eV |
| ▸ | S47 | A' | 0.089 | 8.139 eV |
| ▸ | S48 | A" | 0.003 | 8.148 eV |
| ▸ | S49 | A' | 0.071 | 8.160 eV |
| ▸ | S50 | A" | 0.000 | 8.187 eV |
| ▸ | S51 | A" | 0.000 | 8.216 eV |
| ▸ | S52 | A" | 0.007 | 8.247 eV |
| ▸ | S53 | A" | 0.000 | 8.263 eV |
| ▸ | S54 | A' | 0.008 | 8.271 eV |
| ▸ | S55 | A" | 0.001 | 8.281 eV |
| ▸ | S56 | A' | 0.029 | 8.358 eV |
| ▸ | S57 | A" | 0.004 | 8.455 eV |
| ▸ | S58 | A" | 0.000 | 8.480 eV |
| ▸ | S59 | A" | 0.000 | 8.508 eV |
| ▸ | S60 | A" | 0.001 | 8.514 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24312.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:28:48
Added 2026-09-10 20:52:40
Legacy ID None
System
Full Name 9-Methoxy-11H-pyrido[4,3-a]carbazole-6-carbonitrile
Short Name CID77105816
PubChem CID 77105816
Formula C17H11N3O
Mass 273.3 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 |
|---|---|---|---|---|---|---|---|
| 1550 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix