TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.025 | 4.050 eV |
| ▸ | S2 | A' | 0.330 | 4.226 eV |
| ▸ | S3 | A' | 0.001 | 4.781 eV |
| ▸ | S4 | A' | 0.003 | 5.280 eV |
| ▸ | S5 | A' | 0.489 | 5.389 eV |
| ▸ | S6 | A' | 0.002 | 5.647 eV |
| ▸ | S7 | A' | 0.185 | 5.917 eV |
| ▸ | S8 | A' | 0.586 | 6.006 eV |
| ▸ | S9 | A' | 0.655 | 6.081 eV |
| ▸ | S10 | A' | 0.012 | 6.264 eV |
| ▸ | S11 | A' | 0.002 | 6.660 eV |
| ▸ | S12 | A" | 0.000 | 6.767 eV |
| ▸ | S13 | A" | 0.000 | 6.839 eV |
| ▸ | S14 | A' | 0.037 | 6.898 eV |
| ▸ | S15 | A" | 0.000 | 7.016 eV |
| ▸ | S16 | A' | 0.002 | 7.041 eV |
| ▸ | S17 | A" | 0.000 | 7.044 eV |
| ▸ | S18 | A' | 0.124 | 7.216 eV |
| ▸ | S19 | A' | 1.481 | 7.250 eV |
| ▸ | S20 | A" | 0.001 | 7.322 eV |
| ▸ | S21 | A" | 0.000 | 7.403 eV |
| ▸ | S22 | A" | 0.000 | 7.457 eV |
| ▸ | S23 | A' | 0.003 | 7.647 eV |
| ▸ | S24 | A" | 0.001 | 7.664 eV |
| ▸ | S25 | A" | 0.000 | 7.740 eV |
| ▸ | S26 | A" | 0.000 | 7.770 eV |
| ▸ | S27 | A' | 1.108 | 7.796 eV |
| ▸ | S28 | A" | 0.004 | 7.854 eV |
| ▸ | S29 | A' | 0.304 | 7.869 eV |
| ▸ | S30 | A' | 0.094 | 7.941 eV |
| ▸ | S31 | A" | 0.000 | 7.952 eV |
| ▸ | S32 | A" | 0.005 | 7.996 eV |
| ▸ | S33 | A" | 0.001 | 8.002 eV |
| ▸ | S34 | A" | 0.000 | 8.077 eV |
| ▸ | S35 | A' | 0.009 | 8.107 eV |
| ▸ | S36 | A" | 0.001 | 8.123 eV |
| ▸ | S37 | A" | 0.001 | 8.193 eV |
| ▸ | S38 | A' | 0.161 | 8.238 eV |
| ▸ | S39 | A' | 0.010 | 8.301 eV |
| ▸ | S40 | A" | 0.013 | 8.379 eV |
| ▸ | S41 | A' | 0.042 | 8.457 eV |
| ▸ | S42 | A" | 0.001 | 8.488 eV |
| ▸ | S43 | A" | 0.000 | 8.523 eV |
| ▸ | S44 | A' | 0.112 | 8.555 eV |
| ▸ | S45 | A" | 0.002 | 8.610 eV |
| ▸ | S46 | A" | 0.001 | 8.656 eV |
| ▸ | S47 | A" | 0.000 | 8.701 eV |
| ▸ | S48 | A" | 0.000 | 8.736 eV |
| ▸ | S49 | A' | 0.087 | 8.768 eV |
| ▸ | S50 | A" | 0.002 | 8.842 eV |
| ▸ | S51 | A" | 0.000 | 8.892 eV |
| ▸ | S52 | A" | 0.000 | 8.896 eV |
| ▸ | S53 | A" | 0.000 | 8.934 eV |
| ▸ | S54 | A' | 0.066 | 8.972 eV |
| ▸ | S55 | A' | 0.089 | 8.990 eV |
| ▸ | S56 | A" | 0.004 | 8.995 eV |
| ▸ | S57 | A" | 0.000 | 9.038 eV |
| ▸ | S58 | A" | 0.002 | 9.062 eV |
| ▸ | S59 | A" | 0.000 | 9.071 eV |
| ▸ | S60 | A" | 0.000 | 9.100 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19444.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:56:27
Added 2026-09-10 19:26:11
Legacy ID None
System
Full Name 1-Fluoropyrene
Short Name 1-fluoropyrene
PubChem CID 3014031
Formula C16H9F
Mass 220.2 u
Point Group Cs
Orientation xy
Aliases
1-fluoro-pyrene
Pyrene, 1-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 |
|---|---|---|---|---|---|---|---|
| 1139 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix