TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.045 | 4.454 eV |
| ▸ | S2 | A' | 0.300 | 4.833 eV |
| ▸ | S3 | A' | 0.122 | 5.522 eV |
| ▸ | S4 | A' | 0.246 | 5.875 eV |
| ▸ | S5 | A" | 0.000 | 6.096 eV |
| ▸ | S6 | A' | 1.011 | 6.148 eV |
| ▸ | S7 | A' | 0.091 | 6.523 eV |
| ▸ | S8 | A" | 0.000 | 6.733 eV |
| ▸ | S9 | A' | 0.642 | 6.751 eV |
| ▸ | S10 | A' | 0.125 | 6.810 eV |
| ▸ | S11 | A' | 0.108 | 6.955 eV |
| ▸ | S12 | A" | 0.000 | 7.021 eV |
| ▸ | S13 | A" | 0.000 | 7.145 eV |
| ▸ | S14 | A' | 0.265 | 7.210 eV |
| ▸ | S15 | A" | 0.000 | 7.271 eV |
| ▸ | S16 | A" | 0.000 | 7.432 eV |
| ▸ | S17 | A" | 0.000 | 7.531 eV |
| ▸ | S18 | A" | 0.004 | 7.575 eV |
| ▸ | S19 | A" | 0.003 | 7.651 eV |
| ▸ | S20 | A" | 0.000 | 7.721 eV |
| ▸ | S21 | A' | 0.219 | 7.723 eV |
| ▸ | S22 | A" | 0.001 | 7.802 eV |
| ▸ | S23 | A" | 0.003 | 7.840 eV |
| ▸ | S24 | A' | 0.103 | 7.843 eV |
| ▸ | S25 | A" | 0.001 | 7.868 eV |
| ▸ | S26 | A" | 0.001 | 8.040 eV |
| ▸ | S27 | A" | 0.001 | 8.074 eV |
| ▸ | S28 | A' | 0.120 | 8.089 eV |
| ▸ | S29 | A' | 0.044 | 8.129 eV |
| ▸ | S30 | A" | 0.001 | 8.215 eV |
| ▸ | S31 | A" | 0.021 | 8.318 eV |
| ▸ | S32 | A" | 0.001 | 8.352 eV |
| ▸ | S33 | A' | 0.008 | 8.417 eV |
| ▸ | S34 | A" | 0.000 | 8.461 eV |
| ▸ | S35 | A" | 0.001 | 8.503 eV |
| ▸ | S36 | A" | 0.002 | 8.583 eV |
| ▸ | S37 | A' | 0.484 | 8.618 eV |
| ▸ | S38 | A" | 0.002 | 8.715 eV |
| ▸ | S39 | A" | 0.000 | 8.759 eV |
| ▸ | S40 | A" | 0.001 | 8.787 eV |
| ▸ | S41 | A" | 0.000 | 8.809 eV |
| ▸ | S42 | A' | 0.132 | 8.812 eV |
| ▸ | S43 | A" | 0.000 | 8.870 eV |
| ▸ | S44 | A" | 0.002 | 8.965 eV |
| ▸ | S45 | A' | 0.102 | 8.987 eV |
| ▸ | S46 | A" | 0.001 | 9.019 eV |
| ▸ | S47 | A" | 0.001 | 9.113 eV |
| ▸ | S48 | A" | 0.003 | 9.135 eV |
| ▸ | S49 | A" | 0.000 | 9.269 eV |
| ▸ | S50 | A' | 0.058 | 9.281 eV |
| ▸ | S51 | A' | 0.042 | 9.316 eV |
| ▸ | S52 | A" | 0.001 | 9.335 eV |
| ▸ | S53 | A" | 0.000 | 9.351 eV |
| ▸ | S54 | A' | 0.070 | 9.398 eV |
| ▸ | S55 | A" | 0.001 | 9.421 eV |
| ▸ | S56 | A" | 0.000 | 9.481 eV |
| ▸ | S57 | A" | 0.006 | 9.539 eV |
| ▸ | S58 | A" | 0.001 | 9.578 eV |
| ▸ | S59 | A" | 0.003 | 9.592 eV |
| ▸ | S60 | A" | 0.000 | 9.623 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17839.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:13:18
Added 2026-09-10 20:10:30
Legacy ID None
System
Full Name 6-Fluoro-2-methyl-9H-carbazole
Short Name 6-fluoro-2-methyl-9H-carbazole
PubChem CID 44191658
Formula C13H10FN
Mass 199.2 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 |
|---|---|---|---|---|---|---|---|
| 1379 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix