TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.005 | 4.084 eV |
| ▸ | S2 | A1 | 0.354 | 4.246 eV |
| ▸ | S3 | B2 | 0.001 | 4.893 eV |
| ▸ | S4 | B2 | 0.005 | 5.146 eV |
| ▸ | S5 | B2 | 0.492 | 5.400 eV |
| ▸ | S6 | A1 | 0.000 | 5.610 eV |
| ▸ | S7 | A1 | 0.062 | 5.876 eV |
| ▸ | S8 | B2 | 0.006 | 6.021 eV |
| ▸ | S9 | A1 | 1.300 | 6.047 eV |
| ▸ | S10 | A1 | 0.011 | 6.299 eV |
| ▸ | S11 | B1 | 0.000 | 6.609 eV |
| ▸ | S12 | A1 | 0.001 | 6.723 eV |
| ▸ | S13 | B2 | 0.002 | 6.821 eV |
| ▸ | S14 | B2 | 0.002 | 6.878 eV |
| ▸ | S15 | A2 | 0.000 | 6.900 eV |
| ▸ | S16 | A2 | 0.000 | 6.998 eV |
| ▸ | S17 | B1 | 0.000 | 7.179 eV |
| ▸ | S18 | A1 | 1.629 | 7.209 eV |
| ▸ | S19 | A2 | 0.000 | 7.304 eV |
| ▸ | S20 | B2 | 0.000 | 7.419 eV |
| ▸ | S21 | A2 | 0.000 | 7.522 eV |
| ▸ | S22 | B1 | 0.002 | 7.677 eV |
| ▸ | S23 | A2 | 0.000 | 7.713 eV |
| ▸ | S24 | B1 | 0.000 | 7.746 eV |
| ▸ | S25 | B2 | 0.120 | 7.783 eV |
| ▸ | S26 | B2 | 1.476 | 7.812 eV |
| ▸ | S27 | A1 | 0.038 | 7.821 eV |
| ▸ | S28 | A2 | 0.000 | 7.865 eV |
| ▸ | S29 | B1 | 0.001 | 7.874 eV |
| ▸ | S30 | B1 | 0.000 | 7.901 eV |
| ▸ | S31 | A1 | 0.000 | 7.911 eV |
| ▸ | S32 | B1 | 0.002 | 7.977 eV |
| ▸ | S33 | A2 | 0.000 | 8.037 eV |
| ▸ | S34 | A1 | 0.067 | 8.086 eV |
| ▸ | S35 | A1 | 0.085 | 8.181 eV |
| ▸ | S36 | B1 | 0.000 | 8.187 eV |
| ▸ | S37 | A2 | 0.000 | 8.195 eV |
| ▸ | S38 | A2 | 0.000 | 8.307 eV |
| ▸ | S39 | A1 | 0.000 | 8.320 eV |
| ▸ | S40 | B2 | 0.058 | 8.338 eV |
| ▸ | S41 | A2 | 0.000 | 8.380 eV |
| ▸ | S42 | B1 | 0.024 | 8.427 eV |
| ▸ | S43 | A2 | 0.000 | 8.499 eV |
| ▸ | S44 | B1 | 0.002 | 8.521 eV |
| ▸ | S45 | A1 | 0.140 | 8.568 eV |
| ▸ | S46 | B1 | 0.001 | 8.597 eV |
| ▸ | S47 | A2 | 0.000 | 8.606 eV |
| ▸ | S48 | B1 | 0.001 | 8.648 eV |
| ▸ | S49 | B1 | 0.006 | 8.675 eV |
| ▸ | S50 | B2 | 0.003 | 8.705 eV |
| ▸ | S51 | A2 | 0.000 | 8.717 eV |
| ▸ | S52 | B1 | 0.001 | 8.873 eV |
| ▸ | S53 | A2 | 0.000 | 8.914 eV |
| ▸ | S54 | B1 | 0.006 | 8.931 eV |
| ▸ | S55 | B2 | 0.090 | 8.952 eV |
| ▸ | S56 | B1 | 0.002 | 8.954 eV |
| ▸ | S57 | A2 | 0.000 | 9.015 eV |
| ▸ | S58 | B1 | 0.006 | 9.106 eV |
| ▸ | S59 | A2 | 0.000 | 9.106 eV |
| ▸ | S60 | B2 | 0.086 | 9.124 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19444.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:02:54
Added 2026-09-10 19:41:15
Legacy ID None
System
Full Name 2-Fluoropyrene
Short Name 2-fluoropyrene
PubChem CID 10198343
Formula C16H9F
Mass 220.2 u
Point Group C2v
Orientation zy
Aliases 2-Fluoro-pyrene
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 |
|---|---|---|---|---|---|---|---|
| 1220 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix