TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.009 | 3.551 eV |
| ▸ | S2 | A" | 0.000 | 3.766 eV |
| ▸ | S3 | A' | 0.343 | 3.968 eV |
| ▸ | S4 | A' | 0.124 | 4.379 eV |
| ▸ | S5 | A' | 0.251 | 4.959 eV |
| ▸ | S6 | A' | 0.225 | 5.383 eV |
| ▸ | S7 | A' | 0.208 | 5.506 eV |
| ▸ | S8 | A' | 0.389 | 5.740 eV |
| ▸ | S9 | A" | 0.000 | 5.821 eV |
| ▸ | S10 | A' | 0.221 | 5.962 eV |
| ▸ | S11 | A" | 0.000 | 6.228 eV |
| ▸ | S12 | A' | 0.016 | 6.230 eV |
| ▸ | S13 | A' | 0.103 | 6.284 eV |
| ▸ | S14 | A' | 0.044 | 6.401 eV |
| ▸ | S15 | A' | 0.246 | 6.461 eV |
| ▸ | S16 | A" | 0.000 | 6.481 eV |
| ▸ | S17 | A" | 0.000 | 6.593 eV |
| ▸ | S18 | A' | 0.738 | 6.692 eV |
| ▸ | S19 | A' | 0.389 | 6.969 eV |
| ▸ | S20 | A" | 0.001 | 7.074 eV |
| ▸ | S21 | A" | 0.001 | 7.126 eV |
| ▸ | S22 | A' | 0.009 | 7.143 eV |
| ▸ | S23 | A' | 0.397 | 7.231 eV |
| ▸ | S24 | A' | 0.071 | 7.328 eV |
| ▸ | S25 | A' | 0.225 | 7.368 eV |
| ▸ | S26 | A" | 0.000 | 7.432 eV |
| ▸ | S27 | A' | 0.030 | 7.480 eV |
| ▸ | S28 | A" | 0.000 | 7.511 eV |
| ▸ | S29 | A" | 0.001 | 7.523 eV |
| ▸ | S30 | A" | 0.005 | 7.640 eV |
| ▸ | S31 | A" | 0.000 | 7.661 eV |
| ▸ | S32 | A" | 0.001 | 7.722 eV |
| ▸ | S33 | A" | 0.000 | 7.774 eV |
| ▸ | S34 | A' | 0.131 | 7.797 eV |
| ▸ | S35 | A' | 0.440 | 7.869 eV |
| ▸ | S36 | A" | 0.000 | 7.975 eV |
| ▸ | S37 | A' | 0.049 | 8.009 eV |
| ▸ | S38 | A" | 0.002 | 8.049 eV |
| ▸ | S39 | A" | 0.000 | 8.070 eV |
| ▸ | S40 | A' | 0.080 | 8.095 eV |
| ▸ | S41 | A" | 0.001 | 8.114 eV |
| ▸ | S42 | A" | 0.000 | 8.123 eV |
| ▸ | S43 | A" | 0.000 | 8.196 eV |
| ▸ | S44 | A' | 0.024 | 8.222 eV |
| ▸ | S45 | A' | 0.073 | 8.277 eV |
| ▸ | S46 | A" | 0.000 | 8.291 eV |
| ▸ | S47 | A" | 0.002 | 8.351 eV |
| ▸ | S48 | A" | 0.002 | 8.386 eV |
| ▸ | S49 | A' | 0.582 | 8.403 eV |
| ▸ | S50 | A" | 0.003 | 8.428 eV |
| ▸ | S51 | A" | 0.006 | 8.443 eV |
| ▸ | S52 | A' | 0.034 | 8.481 eV |
| ▸ | S53 | A" | 0.000 | 8.485 eV |
| ▸ | S54 | A" | 0.000 | 8.595 eV |
| ▸ | S55 | A' | 0.110 | 8.638 eV |
| ▸ | S56 | A" | 0.001 | 8.639 eV |
| ▸ | S57 | A" | 0.000 | 8.654 eV |
| ▸ | S58 | A" | 0.000 | 8.701 eV |
| ▸ | S59 | A' | 0.081 | 8.735 eV |
| ▸ | S60 | A" | 0.000 | 8.762 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19826.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:24:52
Added 2026-09-10 19:55:50
Legacy ID None
System
Full Name Fluoranthene-3-carbaldehyde
Short Name 3-fluoranthenecarboxaldehyde
PubChem CID 181113
Formula C17H10O
Mass 230.3 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 |
|---|---|---|---|---|---|---|---|
| 1300 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix