TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A2 | 0.000 | 3.683 eV |
| ▸ | S2 | B2 | 0.000 | 3.705 eV |
| ▸ | S3 | B1 | 0.006 | 3.869 eV |
| ▸ | S4 | A1 | 0.002 | 3.924 eV |
| ▸ | S5 | B1 | 0.047 | 4.185 eV |
| ▸ | S6 | A1 | 0.673 | 4.313 eV |
| ▸ | S7 | B1 | 0.016 | 4.597 eV |
| ▸ | S8 | A1 | 0.050 | 5.096 eV |
| ▸ | S9 | B1 | 0.201 | 5.505 eV |
| ▸ | S10 | A2 | 0.000 | 5.519 eV |
| ▸ | S11 | B2 | 0.000 | 5.582 eV |
| ▸ | S12 | A1 | 0.208 | 5.696 eV |
| ▸ | S13 | A1 | 0.019 | 5.936 eV |
| ▸ | S14 | B1 | 0.349 | 6.110 eV |
| ▸ | S15 | A1 | 0.039 | 6.227 eV |
| ▸ | S16 | B1 | 0.769 | 6.321 eV |
| ▸ | S17 | B2 | 0.001 | 6.367 eV |
| ▸ | S18 | A2 | 0.000 | 6.375 eV |
| ▸ | S19 | B2 | 0.000 | 6.471 eV |
| ▸ | S20 | A1 | 0.012 | 6.515 eV |
| ▸ | S21 | A1 | 0.154 | 6.529 eV |
| ▸ | S22 | A2 | 0.000 | 6.646 eV |
| ▸ | S23 | B1 | 0.258 | 6.651 eV |
| ▸ | S24 | A2 | 0.000 | 6.809 eV |
| ▸ | S25 | B1 | 0.010 | 6.906 eV |
| ▸ | S26 | A1 | 0.007 | 7.045 eV |
| ▸ | S27 | B2 | 0.000 | 7.157 eV |
| ▸ | S28 | A1 | 0.731 | 7.263 eV |
| ▸ | S29 | B1 | 0.825 | 7.325 eV |
| ▸ | S30 | B2 | 0.001 | 7.372 eV |
| ▸ | S31 | A2 | 0.000 | 7.396 eV |
| ▸ | S32 | B1 | 0.027 | 7.416 eV |
| ▸ | S33 | A2 | 0.000 | 7.456 eV |
| ▸ | S34 | A1 | 0.218 | 7.472 eV |
| ▸ | S35 | B1 | 0.048 | 7.476 eV |
| ▸ | S36 | B2 | 0.000 | 7.508 eV |
| ▸ | S37 | A1 | 0.202 | 7.546 eV |
| ▸ | S38 | B2 | 0.000 | 7.584 eV |
| ▸ | S39 | B2 | 0.002 | 7.610 eV |
| ▸ | S40 | A2 | 0.000 | 7.625 eV |
| ▸ | S41 | A1 | 0.087 | 7.661 eV |
| ▸ | S42 | B1 | 0.307 | 7.785 eV |
| ▸ | S43 | A2 | 0.000 | 7.789 eV |
| ▸ | S44 | B2 | 0.001 | 7.828 eV |
| ▸ | S45 | A2 | 0.000 | 7.903 eV |
| ▸ | S46 | B1 | 0.163 | 7.914 eV |
| ▸ | S47 | A2 | 0.000 | 8.025 eV |
| ▸ | S48 | B2 | 0.011 | 8.094 eV |
| ▸ | S49 | A2 | 0.000 | 8.110 eV |
| ▸ | S50 | A1 | 0.044 | 8.145 eV |
| ▸ | S51 | B1 | 0.005 | 8.192 eV |
| ▸ | S52 | B2 | 0.000 | 8.196 eV |
| ▸ | S53 | B2 | 0.000 | 8.209 eV |
| ▸ | S54 | B2 | 0.000 | 8.285 eV |
| ▸ | S55 | A1 | 0.055 | 8.300 eV |
| ▸ | S56 | B1 | 0.009 | 8.301 eV |
| ▸ | S57 | B2 | 0.001 | 8.319 eV |
| ▸ | S58 | A2 | 0.000 | 8.373 eV |
| ▸ | S59 | A2 | 0.000 | 8.408 eV |
| ▸ | S60 | B1 | 0.045 | 8.456 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22910.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:12:58
Added 2026-09-10 21:23:44
Legacy ID None
System
Full Name Fluoranthene-7,10-dicarbaldehyde
Short Name fluoranthene-7,10-dicarbaldehyde
PubChem CID 15090153
Formula C18H10O2
Mass 258.3 u
Point Group C2v
Orientation zx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1682 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix