TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.054 | 4.420 eV |
| ▸ | S2 | A' | 0.250 | 4.889 eV |
| ▸ | S3 | A' | 0.144 | 5.554 eV |
| ▸ | S4 | A' | 0.166 | 5.962 eV |
| ▸ | S5 | A" | 0.000 | 6.115 eV |
| ▸ | S6 | A' | 0.819 | 6.165 eV |
| ▸ | S7 | A' | 0.100 | 6.608 eV |
| ▸ | S8 | A' | 0.720 | 6.753 eV |
| ▸ | S9 | A" | 0.000 | 6.873 eV |
| ▸ | S10 | A' | 0.076 | 6.951 eV |
| ▸ | S11 | A' | 0.137 | 7.041 eV |
| ▸ | S12 | A" | 0.001 | 7.067 eV |
| ▸ | S13 | A" | 0.000 | 7.163 eV |
| ▸ | S14 | A' | 0.297 | 7.287 eV |
| ▸ | S15 | A" | 0.002 | 7.450 eV |
| ▸ | S16 | A" | 0.000 | 7.541 eV |
| ▸ | S17 | A" | 0.001 | 7.559 eV |
| ▸ | S18 | A" | 0.004 | 7.596 eV |
| ▸ | S19 | A" | 0.001 | 7.785 eV |
| ▸ | S20 | A' | 0.247 | 7.786 eV |
| ▸ | S21 | A" | 0.004 | 7.795 eV |
| ▸ | S22 | A" | 0.002 | 7.866 eV |
| ▸ | S23 | A' | 0.123 | 7.878 eV |
| ▸ | S24 | A" | 0.000 | 7.982 eV |
| ▸ | S25 | A' | 0.138 | 8.106 eV |
| ▸ | S26 | A" | 0.004 | 8.167 eV |
| ▸ | S27 | A" | 0.007 | 8.174 eV |
| ▸ | S28 | A' | 0.019 | 8.278 eV |
| ▸ | S29 | A" | 0.009 | 8.309 eV |
| ▸ | S30 | A" | 0.001 | 8.337 eV |
| ▸ | S31 | A" | 0.000 | 8.473 eV |
| ▸ | S32 | A' | 0.088 | 8.510 eV |
| ▸ | S33 | A" | 0.000 | 8.567 eV |
| ▸ | S34 | A" | 0.000 | 8.600 eV |
| ▸ | S35 | A" | 0.003 | 8.673 eV |
| ▸ | S36 | A" | 0.004 | 8.781 eV |
| ▸ | S37 | A" | 0.002 | 8.823 eV |
| ▸ | S38 | A' | 0.713 | 8.833 eV |
| ▸ | S39 | A" | 0.000 | 8.839 eV |
| ▸ | S40 | A" | 0.000 | 8.907 eV |
| ▸ | S41 | A" | 0.000 | 8.949 eV |
| ▸ | S42 | A' | 0.123 | 8.975 eV |
| ▸ | S43 | A' | 0.028 | 9.068 eV |
| ▸ | S44 | A" | 0.002 | 9.069 eV |
| ▸ | S45 | A" | 0.001 | 9.101 eV |
| ▸ | S46 | A" | 0.008 | 9.181 eV |
| ▸ | S47 | A" | 0.000 | 9.219 eV |
| ▸ | S48 | A" | 0.002 | 9.287 eV |
| ▸ | S49 | A" | 0.000 | 9.351 eV |
| ▸ | S50 | A" | 0.001 | 9.374 eV |
| ▸ | S51 | A' | 0.039 | 9.424 eV |
| ▸ | S52 | A" | 0.000 | 9.568 eV |
| ▸ | S53 | A" | 0.000 | 9.632 eV |
| ▸ | S54 | A' | 0.003 | 9.654 eV |
| ▸ | S55 | A" | 0.007 | 9.664 eV |
| ▸ | S56 | A" | 0.001 | 9.683 eV |
| ▸ | S57 | A" | 0.008 | 9.782 eV |
| ▸ | S58 | A" | 0.006 | 9.837 eV |
| ▸ | S59 | A' | 0.024 | 9.860 eV |
| ▸ | S60 | A" | 0.001 | 9.878 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16769.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:06:31
Added 2026-09-10 19:56:21
Legacy ID None
System
Full Name 3-Fluoro-9H-carbazole
Short Name 3-fluorocarbazole
PubChem CID 15886841
Formula C12H8FN
Mass 185.2 u
Point Group Cs
Orientation xy
Aliases 9H-Carbazole, 3-fluoro-
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 |
|---|---|---|---|---|---|---|---|
| 1303 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix