TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.012 | 3.578 eV |
| ▸ | S2 | A" | 0.000 | 3.780 eV |
| ▸ | S3 | A' | 0.341 | 3.973 eV |
| ▸ | S4 | A' | 0.123 | 4.379 eV |
| ▸ | S5 | A' | 0.240 | 4.962 eV |
| ▸ | S6 | A' | 0.184 | 5.398 eV |
| ▸ | S7 | A' | 0.146 | 5.538 eV |
| ▸ | S8 | A' | 0.496 | 5.751 eV |
| ▸ | S9 | A" | 0.000 | 5.791 eV |
| ▸ | S10 | A' | 0.208 | 5.931 eV |
| ▸ | S11 | A' | 0.002 | 6.198 eV |
| ▸ | S12 | A" | 0.000 | 6.236 eV |
| ▸ | S13 | A' | 0.129 | 6.274 eV |
| ▸ | S14 | A' | 0.048 | 6.426 eV |
| ▸ | S15 | A" | 0.000 | 6.434 eV |
| ▸ | S16 | A' | 0.300 | 6.480 eV |
| ▸ | S17 | A" | 0.000 | 6.578 eV |
| ▸ | S18 | A' | 0.694 | 6.664 eV |
| ▸ | S19 | A' | 0.362 | 6.968 eV |
| ▸ | S20 | A" | 0.001 | 7.035 eV |
| ▸ | S21 | A' | 0.012 | 7.118 eV |
| ▸ | S22 | A" | 0.001 | 7.144 eV |
| ▸ | S23 | A' | 0.462 | 7.246 eV |
| ▸ | S24 | A" | 0.000 | 7.348 eV |
| ▸ | S25 | A' | 0.053 | 7.357 eV |
| ▸ | S26 | A" | 0.000 | 7.406 eV |
| ▸ | S27 | A' | 0.260 | 7.417 eV |
| ▸ | S28 | A" | 0.001 | 7.436 eV |
| ▸ | S29 | A' | 0.034 | 7.465 eV |
| ▸ | S30 | A" | 0.005 | 7.582 eV |
| ▸ | S31 | A" | 0.000 | 7.649 eV |
| ▸ | S32 | A" | 0.000 | 7.676 eV |
| ▸ | S33 | A" | 0.001 | 7.723 eV |
| ▸ | S34 | A' | 0.136 | 7.778 eV |
| ▸ | S35 | A' | 0.157 | 7.840 eV |
| ▸ | S36 | A' | 0.164 | 7.866 eV |
| ▸ | S37 | A" | 0.000 | 7.873 eV |
| ▸ | S38 | A" | 0.004 | 7.930 eV |
| ▸ | S39 | A" | 0.000 | 7.959 eV |
| ▸ | S40 | A" | 0.000 | 8.006 eV |
| ▸ | S41 | A' | 0.294 | 8.015 eV |
| ▸ | S42 | A' | 0.014 | 8.046 eV |
| ▸ | S43 | A" | 0.000 | 8.101 eV |
| ▸ | S44 | A" | 0.002 | 8.159 eV |
| ▸ | S45 | A' | 0.151 | 8.164 eV |
| ▸ | S46 | A" | 0.000 | 8.202 eV |
| ▸ | S47 | A' | 0.024 | 8.216 eV |
| ▸ | S48 | A" | 0.002 | 8.252 eV |
| ▸ | S49 | A" | 0.001 | 8.263 eV |
| ▸ | S50 | A" | 0.001 | 8.311 eV |
| ▸ | S51 | A" | 0.001 | 8.358 eV |
| ▸ | S52 | A' | 0.008 | 8.397 eV |
| ▸ | S53 | A" | 0.000 | 8.398 eV |
| ▸ | S54 | A" | 0.000 | 8.431 eV |
| ▸ | S55 | A" | 0.001 | 8.434 eV |
| ▸ | S56 | A' | 0.462 | 8.484 eV |
| ▸ | S57 | A" | 0.004 | 8.506 eV |
| ▸ | S58 | A" | 0.001 | 8.579 eV |
| ▸ | S59 | A" | 0.000 | 8.647 eV |
| ▸ | S60 | A' | 0.157 | 8.656 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20896.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:49:45
Added 2026-09-10 19:21:09
Legacy ID None
System
Full Name 1-Fluoranthen-3-ylethanone
Short Name 1-(fluoranthen-3-yl)ethan-1-one
PubChem CID 14640225
Formula C18H12O
Mass 244.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1114 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix