TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.007 | 3.802 eV |
| ▸ | S2 | A" | 0.000 | 3.871 eV |
| ▸ | S3 | A' | 0.172 | 4.022 eV |
| ▸ | S4 | A' | 0.028 | 4.362 eV |
| ▸ | S5 | A' | 0.120 | 4.932 eV |
| ▸ | S6 | A' | 0.170 | 5.218 eV |
| ▸ | S7 | A' | 0.649 | 5.526 eV |
| ▸ | S8 | A' | 0.197 | 5.560 eV |
| ▸ | S9 | A" | 0.000 | 5.745 eV |
| ▸ | S10 | A' | 0.919 | 5.818 eV |
| ▸ | S11 | A' | 0.047 | 6.040 eV |
| ▸ | S12 | A" | 0.000 | 6.400 eV |
| ▸ | S13 | A' | 0.110 | 6.408 eV |
| ▸ | S14 | A' | 0.173 | 6.451 eV |
| ▸ | S15 | A" | 0.000 | 6.495 eV |
| ▸ | S16 | A' | 0.337 | 6.635 eV |
| ▸ | S17 | A' | 0.322 | 6.677 eV |
| ▸ | S18 | A' | 0.185 | 6.774 eV |
| ▸ | S19 | A" | 0.000 | 7.033 eV |
| ▸ | S20 | A" | 0.001 | 7.133 eV |
| ▸ | S21 | A' | 0.034 | 7.142 eV |
| ▸ | S22 | A' | 0.155 | 7.226 eV |
| ▸ | S23 | A' | 0.592 | 7.278 eV |
| ▸ | S24 | A" | 0.001 | 7.342 eV |
| ▸ | S25 | A' | 0.067 | 7.357 eV |
| ▸ | S26 | A" | 0.000 | 7.383 eV |
| ▸ | S27 | A" | 0.000 | 7.464 eV |
| ▸ | S28 | A" | 0.001 | 7.479 eV |
| ▸ | S29 | A' | 0.136 | 7.586 eV |
| ▸ | S30 | A" | 0.004 | 7.596 eV |
| ▸ | S31 | A" | 0.000 | 7.619 eV |
| ▸ | S32 | A" | 0.002 | 7.721 eV |
| ▸ | S33 | A' | 0.111 | 7.734 eV |
| ▸ | S34 | A" | 0.000 | 7.783 eV |
| ▸ | S35 | A' | 0.179 | 7.823 eV |
| ▸ | S36 | A" | 0.000 | 7.873 eV |
| ▸ | S37 | A" | 0.000 | 7.982 eV |
| ▸ | S38 | A' | 0.178 | 7.997 eV |
| ▸ | S39 | A" | 0.000 | 8.006 eV |
| ▸ | S40 | A" | 0.000 | 8.014 eV |
| ▸ | S41 | A' | 0.129 | 8.086 eV |
| ▸ | S42 | A" | 0.001 | 8.198 eV |
| ▸ | S43 | A' | 0.032 | 8.234 eV |
| ▸ | S44 | A" | 0.002 | 8.240 eV |
| ▸ | S45 | A' | 0.019 | 8.360 eV |
| ▸ | S46 | A" | 0.001 | 8.365 eV |
| ▸ | S47 | A" | 0.001 | 8.399 eV |
| ▸ | S48 | A" | 0.003 | 8.434 eV |
| ▸ | S49 | A' | 0.077 | 8.446 eV |
| ▸ | S50 | A" | 0.001 | 8.480 eV |
| ▸ | S51 | A" | 0.002 | 8.501 eV |
| ▸ | S52 | A" | 0.001 | 8.542 eV |
| ▸ | S53 | A' | 0.005 | 8.549 eV |
| ▸ | S54 | A" | 0.001 | 8.549 eV |
| ▸ | S55 | A" | 0.000 | 8.581 eV |
| ▸ | S56 | A' | 0.058 | 8.604 eV |
| ▸ | S57 | A" | 0.000 | 8.613 eV |
| ▸ | S58 | A' | 0.251 | 8.656 eV |
| ▸ | S59 | A" | 0.007 | 8.678 eV |
| ▸ | S60 | A" | 0.000 | 8.704 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19826.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:25:06
Added 2026-09-10 21:23:34
Legacy ID None
System
Full Name Fluoranthene-2-carbaldehyde
Short Name fluoranthene-2-carbaldehyde
PubChem CID 176779
Formula C17H10O
Mass 230.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1681 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix