TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.013 | 3.862 eV |
| ▸ | S2 | — | 0.281 | 4.129 eV |
| ▸ | S3 | — | 0.024 | 4.552 eV |
| ▸ | S4 | — | 0.330 | 5.059 eV |
| ▸ | S5 | — | 0.066 | 5.547 eV |
| ▸ | S6 | — | 0.116 | 5.580 eV |
| ▸ | S7 | — | 0.039 | 5.962 eV |
| ▸ | S8 | — | 0.374 | 6.024 eV |
| ▸ | S9 | — | 0.591 | 6.118 eV |
| ▸ | S10 | — | 0.002 | 6.372 eV |
| ▸ | S11 | — | 0.056 | 6.477 eV |
| ▸ | S12 | — | 0.165 | 6.507 eV |
| ▸ | S13 | — | 0.520 | 6.537 eV |
| ▸ | S14 | — | 0.002 | 6.663 eV |
| ▸ | S15 | — | 0.007 | 6.725 eV |
| ▸ | S16 | — | 0.013 | 6.771 eV |
| ▸ | S17 | — | 0.436 | 6.825 eV |
| ▸ | S18 | — | 0.004 | 6.836 eV |
| ▸ | S19 | — | 0.002 | 7.174 eV |
| ▸ | S20 | — | 0.037 | 7.199 eV |
| ▸ | S21 | — | 0.001 | 7.227 eV |
| ▸ | S22 | — | 0.520 | 7.299 eV |
| ▸ | S23 | — | 0.012 | 7.314 eV |
| ▸ | S24 | — | 0.007 | 7.392 eV |
| ▸ | S25 | — | 0.067 | 7.426 eV |
| ▸ | S26 | — | 0.100 | 7.457 eV |
| ▸ | S27 | — | 0.002 | 7.478 eV |
| ▸ | S28 | — | 0.004 | 7.519 eV |
| ▸ | S29 | — | 0.028 | 7.576 eV |
| ▸ | S30 | — | 0.398 | 7.624 eV |
| ▸ | S31 | — | 0.017 | 7.643 eV |
| ▸ | S32 | — | 0.020 | 7.699 eV |
| ▸ | S33 | — | 0.004 | 7.707 eV |
| ▸ | S34 | — | 0.002 | 7.729 eV |
| ▸ | S35 | — | 0.458 | 7.787 eV |
| ▸ | S36 | — | 0.043 | 7.836 eV |
| ▸ | S37 | — | 0.033 | 7.840 eV |
| ▸ | S38 | — | 0.346 | 7.859 eV |
| ▸ | S39 | — | 0.048 | 8.018 eV |
| ▸ | S40 | — | 0.108 | 8.023 eV |
| ▸ | S41 | — | 0.013 | 8.072 eV |
| ▸ | S42 | — | 0.022 | 8.093 eV |
| ▸ | S43 | — | 0.002 | 8.127 eV |
| ▸ | S44 | — | 0.006 | 8.173 eV |
| ▸ | S45 | — | 0.014 | 8.186 eV |
| ▸ | S46 | — | 0.002 | 8.230 eV |
| ▸ | S47 | — | 0.001 | 8.267 eV |
| ▸ | S48 | — | 0.020 | 8.351 eV |
| ▸ | S49 | — | 0.001 | 8.381 eV |
| ▸ | S50 | — | 0.011 | 8.433 eV |
| ▸ | S51 | — | 0.009 | 8.455 eV |
| ▸ | S52 | — | 0.000 | 8.496 eV |
| ▸ | S53 | — | 0.001 | 8.516 eV |
| ▸ | S54 | — | 0.002 | 8.554 eV |
| ▸ | S55 | — | 0.001 | 8.557 eV |
| ▸ | S56 | — | 0.010 | 8.605 eV |
| ▸ | S57 | — | 0.003 | 8.628 eV |
| ▸ | S58 | — | 0.005 | 8.640 eV |
| ▸ | S59 | — | 0.016 | 8.656 eV |
| ▸ | S60 | — | 0.062 | 8.695 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22943.88
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:26:34
Added 2026-09-10 20:32:01
Legacy ID None
System
Full Name Fluoranthen-3-yl acetate
Short Name CID12387034
PubChem CID 12387034
Formula C18H12O2
Mass 260.3 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 |
|---|---|---|---|---|---|---|---|
| 1474 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix