TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.015 | 3.836 eV |
| ▸ | S2 | A" | 0.000 | 4.017 eV |
| ▸ | S3 | A' | 0.281 | 4.047 eV |
| ▸ | S4 | A' | 0.063 | 4.543 eV |
| ▸ | S5 | A' | 0.462 | 4.902 eV |
| ▸ | S6 | A' | 0.094 | 5.217 eV |
| ▸ | S7 | A' | 0.334 | 5.586 eV |
| ▸ | S8 | A' | 0.182 | 5.724 eV |
| ▸ | S9 | A" | 0.000 | 5.893 eV |
| ▸ | S10 | A' | 0.223 | 5.973 eV |
| ▸ | S11 | A' | 0.285 | 6.192 eV |
| ▸ | S12 | A' | 0.445 | 6.327 eV |
| ▸ | S13 | A' | 0.585 | 6.425 eV |
| ▸ | S14 | A" | 0.000 | 6.449 eV |
| ▸ | S15 | A" | 0.000 | 6.467 eV |
| ▸ | S16 | A' | 0.054 | 6.569 eV |
| ▸ | S17 | A' | 0.089 | 6.609 eV |
| ▸ | S18 | A" | 0.000 | 6.641 eV |
| ▸ | S19 | A' | 0.239 | 6.894 eV |
| ▸ | S20 | A" | 0.000 | 6.969 eV |
| ▸ | S21 | A' | 0.234 | 7.169 eV |
| ▸ | S22 | A" | 0.000 | 7.218 eV |
| ▸ | S23 | A" | 0.001 | 7.316 eV |
| ▸ | S24 | A' | 0.008 | 7.320 eV |
| ▸ | S25 | A' | 0.466 | 7.384 eV |
| ▸ | S26 | A" | 0.001 | 7.406 eV |
| ▸ | S27 | A' | 0.114 | 7.512 eV |
| ▸ | S28 | A" | 0.001 | 7.538 eV |
| ▸ | S29 | A" | 0.001 | 7.607 eV |
| ▸ | S30 | A" | 0.002 | 7.622 eV |
| ▸ | S31 | A' | 0.087 | 7.681 eV |
| ▸ | S32 | A' | 0.009 | 7.695 eV |
| ▸ | S33 | A" | 0.000 | 7.742 eV |
| ▸ | S34 | A' | 0.182 | 7.824 eV |
| ▸ | S35 | A" | 0.000 | 7.849 eV |
| ▸ | S36 | A' | 0.296 | 7.870 eV |
| ▸ | S37 | A' | 0.156 | 7.883 eV |
| ▸ | S38 | A" | 0.004 | 7.887 eV |
| ▸ | S39 | A" | 0.000 | 7.913 eV |
| ▸ | S40 | A" | 0.000 | 8.018 eV |
| ▸ | S41 | A" | 0.000 | 8.031 eV |
| ▸ | S42 | A' | 0.040 | 8.049 eV |
| ▸ | S43 | A' | 0.149 | 8.091 eV |
| ▸ | S44 | A" | 0.000 | 8.144 eV |
| ▸ | S45 | A" | 0.005 | 8.157 eV |
| ▸ | S46 | A" | 0.000 | 8.214 eV |
| ▸ | S47 | A' | 0.238 | 8.225 eV |
| ▸ | S48 | A" | 0.000 | 8.285 eV |
| ▸ | S49 | A" | 0.000 | 8.321 eV |
| ▸ | S50 | A" | 0.002 | 8.344 eV |
| ▸ | S51 | A" | 0.001 | 8.366 eV |
| ▸ | S52 | A" | 0.000 | 8.437 eV |
| ▸ | S53 | A" | 0.000 | 8.465 eV |
| ▸ | S54 | A" | 0.000 | 8.496 eV |
| ▸ | S55 | A" | 0.003 | 8.563 eV |
| ▸ | S56 | A' | 0.053 | 8.608 eV |
| ▸ | S57 | A" | 0.000 | 8.628 eV |
| ▸ | S58 | A' | 0.013 | 8.643 eV |
| ▸ | S59 | A" | 0.001 | 8.649 eV |
| ▸ | S60 | A" | 0.001 | 8.669 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20896.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:25:20
Legacy ID None
System
Full Name 1-Fluoranthen-8-ylethanone
Short Name 1-fluoranthen-8-ylethanone
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 |
|---|---|---|---|---|---|---|---|
| 1135 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix