TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.004 | 3.842 eV |
| ▸ | S2 | A1 | 0.191 | 4.194 eV |
| ▸ | S3 | B1 | 0.039 | 4.568 eV |
| ▸ | S4 | A1 | 0.429 | 4.996 eV |
| ▸ | S5 | B1 | 0.037 | 5.461 eV |
| ▸ | S6 | A1 | 0.069 | 5.638 eV |
| ▸ | S7 | A1 | 0.463 | 6.101 eV |
| ▸ | S8 | B1 | 0.747 | 6.204 eV |
| ▸ | S9 | A1 | 0.340 | 6.433 eV |
| ▸ | S10 | B2 | 0.000 | 6.562 eV |
| ▸ | S11 | A2 | 0.000 | 6.588 eV |
| ▸ | S12 | B1 | 0.002 | 6.622 eV |
| ▸ | S13 | A1 | 0.159 | 6.701 eV |
| ▸ | S14 | B1 | 0.012 | 6.808 eV |
| ▸ | S15 | A1 | 0.406 | 6.967 eV |
| ▸ | S16 | B2 | 0.007 | 7.018 eV |
| ▸ | S17 | A2 | 0.000 | 7.273 eV |
| ▸ | S18 | B1 | 0.091 | 7.322 eV |
| ▸ | S19 | B2 | 0.000 | 7.471 eV |
| ▸ | S20 | B1 | 0.775 | 7.475 eV |
| ▸ | S21 | A2 | 0.000 | 7.534 eV |
| ▸ | S22 | B2 | 0.002 | 7.543 eV |
| ▸ | S23 | A2 | 0.000 | 7.556 eV |
| ▸ | S24 | A1 | 0.006 | 7.583 eV |
| ▸ | S25 | B1 | 0.346 | 7.720 eV |
| ▸ | S26 | A1 | 0.024 | 7.796 eV |
| ▸ | S27 | A1 | 0.499 | 7.821 eV |
| ▸ | S28 | A2 | 0.000 | 7.822 eV |
| ▸ | S29 | A2 | 0.000 | 7.841 eV |
| ▸ | S30 | B2 | 0.000 | 7.857 eV |
| ▸ | S31 | B2 | 0.009 | 7.899 eV |
| ▸ | S32 | B1 | 0.357 | 7.914 eV |
| ▸ | S33 | B2 | 0.000 | 7.949 eV |
| ▸ | S34 | A1 | 0.051 | 8.003 eV |
| ▸ | S35 | A2 | 0.000 | 8.029 eV |
| ▸ | S36 | B2 | 0.001 | 8.086 eV |
| ▸ | S37 | B2 | 0.002 | 8.240 eV |
| ▸ | S38 | A2 | 0.000 | 8.323 eV |
| ▸ | S39 | B1 | 0.054 | 8.360 eV |
| ▸ | S40 | A2 | 0.000 | 8.360 eV |
| ▸ | S41 | B2 | 0.000 | 8.383 eV |
| ▸ | S42 | A2 | 0.000 | 8.390 eV |
| ▸ | S43 | B2 | 0.002 | 8.535 eV |
| ▸ | S44 | A2 | 0.000 | 8.587 eV |
| ▸ | S45 | A2 | 0.000 | 8.607 eV |
| ▸ | S46 | A1 | 0.015 | 8.664 eV |
| ▸ | S47 | B2 | 0.004 | 8.666 eV |
| ▸ | S48 | B1 | 0.010 | 8.738 eV |
| ▸ | S49 | A1 | 0.069 | 8.761 eV |
| ▸ | S50 | A2 | 0.000 | 8.797 eV |
| ▸ | S51 | B2 | 0.002 | 8.814 eV |
| ▸ | S52 | A2 | 0.000 | 8.840 eV |
| ▸ | S53 | B1 | 0.064 | 8.869 eV |
| ▸ | S54 | B2 | 0.004 | 8.870 eV |
| ▸ | S55 | B2 | 0.004 | 8.871 eV |
| ▸ | S56 | A2 | 0.000 | 8.970 eV |
| ▸ | S57 | A2 | 0.000 | 8.986 eV |
| ▸ | S58 | B2 | 0.001 | 8.993 eV |
| ▸ | S59 | A1 | 0.145 | 9.074 eV |
| ▸ | S60 | B2 | 0.011 | 9.143 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22144.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:56:55
Added 2026-09-10 20:21:11
Legacy ID None
System
Full Name 8,9-Difluorofluoranthene
Short Name 8,9-difluorofluoranthene
PubChem CID 177859676
Formula C16H8F2
Mass 238.2 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1428 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix