TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | — | 0.007 | 3.688 eV |
| ▸ | S2 | — | 0.002 | 3.849 eV |
| ▸ | S3 | — | 0.388 | 3.990 eV |
| ▸ | S4 | — | 0.109 | 4.446 eV |
| ▸ | S5 | — | 0.235 | 4.868 eV |
| ▸ | S6 | — | 0.018 | 5.130 eV |
| ▸ | S7 | — | 0.158 | 5.146 eV |
| ▸ | S8 | — | 0.182 | 5.350 eV |
| ▸ | S9 | — | 0.060 | 5.406 eV |
| ▸ | S10 | — | 0.185 | 5.460 eV |
| ▸ | S11 | — | 0.029 | 5.598 eV |
| ▸ | S12 | — | 0.233 | 5.682 eV |
| ▸ | S13 | — | 0.122 | 5.855 eV |
| ▸ | S14 | — | 0.012 | 5.929 eV |
| ▸ | S15 | — | 0.257 | 5.985 eV |
| ▸ | S16 | — | 0.044 | 6.151 eV |
| ▸ | S17 | — | 0.421 | 6.229 eV |
| ▸ | S18 | — | 0.002 | 6.345 eV |
| ▸ | S19 | — | 0.251 | 6.430 eV |
| ▸ | S20 | — | 0.050 | 6.478 eV |
| ▸ | S21 | — | 0.097 | 6.552 eV |
| ▸ | S22 | — | 0.364 | 6.567 eV |
| ▸ | S23 | — | 0.047 | 6.623 eV |
| ▸ | S24 | — | 0.092 | 6.682 eV |
| ▸ | S25 | — | 0.053 | 6.728 eV |
| ▸ | S26 | — | 0.206 | 6.784 eV |
| ▸ | S27 | — | 0.201 | 6.831 eV |
| ▸ | S28 | — | 0.016 | 6.948 eV |
| ▸ | S29 | — | 0.221 | 7.033 eV |
| ▸ | S30 | — | 0.315 | 7.067 eV |
| ▸ | S31 | — | 0.065 | 7.106 eV |
| ▸ | S32 | — | 0.055 | 7.136 eV |
| ▸ | S33 | — | 0.010 | 7.160 eV |
| ▸ | S34 | — | 0.041 | 7.181 eV |
| ▸ | S35 | — | 0.110 | 7.207 eV |
| ▸ | S36 | — | 0.036 | 7.247 eV |
| ▸ | S37 | — | 0.162 | 7.336 eV |
| ▸ | S38 | — | 0.021 | 7.377 eV |
| ▸ | S39 | — | 0.181 | 7.384 eV |
| ▸ | S40 | — | 0.006 | 7.431 eV |
| ▸ | S41 | — | 0.000 | 7.444 eV |
| ▸ | S42 | — | 0.066 | 7.479 eV |
| ▸ | S43 | — | 0.038 | 7.524 eV |
| ▸ | S44 | — | 0.035 | 7.548 eV |
| ▸ | S45 | — | 0.019 | 7.589 eV |
| ▸ | S46 | — | 0.284 | 7.616 eV |
| ▸ | S47 | — | 0.050 | 7.652 eV |
| ▸ | S48 | — | 0.108 | 7.693 eV |
| ▸ | S49 | — | 0.002 | 7.713 eV |
| ▸ | S50 | — | 0.253 | 7.717 eV |
| ▸ | S51 | — | 0.231 | 7.740 eV |
| ▸ | S52 | — | 0.091 | 7.799 eV |
| ▸ | S53 | — | 0.009 | 7.883 eV |
| ▸ | S54 | — | 0.090 | 7.906 eV |
| ▸ | S55 | — | 0.222 | 7.912 eV |
| ▸ | S56 | — | 0.097 | 7.946 eV |
| ▸ | S57 | — | 0.048 | 7.960 eV |
| ▸ | S58 | — | 0.002 | 8.002 eV |
| ▸ | S59 | — | 0.001 | 8.016 eV |
| ▸ | S60 | — | 0.017 | 8.028 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26113.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:02:53
Legacy ID None
System
Full Name Fluoranthen-3-yl(phenyl)methanone
Short Name 4-benzoylfluoranthene
Formula C23H14O
Mass 306.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1340 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix