TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.029 | 3.735 eV |
| ▸ | S2 | A' | 0.413 | 3.955 eV |
| ▸ | S3 | A' | 0.043 | 4.446 eV |
| ▸ | S4 | A' | 0.341 | 4.937 eV |
| ▸ | S5 | A" | 0.000 | 5.367 eV |
| ▸ | S6 | A' | 0.045 | 5.372 eV |
| ▸ | S7 | A' | 0.158 | 5.539 eV |
| ▸ | S8 | A' | 0.205 | 5.753 eV |
| ▸ | S9 | A' | 0.445 | 5.867 eV |
| ▸ | S10 | A' | 0.409 | 6.110 eV |
| ▸ | S11 | A" | 0.000 | 6.243 eV |
| ▸ | S12 | A' | 0.123 | 6.432 eV |
| ▸ | S13 | A" | 0.000 | 6.505 eV |
| ▸ | S14 | A' | 0.491 | 6.510 eV |
| ▸ | S15 | A' | 0.048 | 6.540 eV |
| ▸ | S16 | A" | 0.000 | 6.541 eV |
| ▸ | S17 | A' | 0.467 | 6.691 eV |
| ▸ | S18 | A' | 0.196 | 6.824 eV |
| ▸ | S19 | A' | 0.221 | 7.024 eV |
| ▸ | S20 | A" | 0.000 | 7.096 eV |
| ▸ | S21 | A' | 0.309 | 7.159 eV |
| ▸ | S22 | A" | 0.001 | 7.270 eV |
| ▸ | S23 | A" | 0.001 | 7.279 eV |
| ▸ | S24 | A" | 0.000 | 7.348 eV |
| ▸ | S25 | A" | 0.000 | 7.373 eV |
| ▸ | S26 | A' | 0.098 | 7.389 eV |
| ▸ | S27 | A" | 0.000 | 7.406 eV |
| ▸ | S28 | A' | 0.083 | 7.451 eV |
| ▸ | S29 | A" | 0.000 | 7.529 eV |
| ▸ | S30 | A" | 0.008 | 7.547 eV |
| ▸ | S31 | A' | 0.157 | 7.548 eV |
| ▸ | S32 | A' | 0.370 | 7.636 eV |
| ▸ | S33 | A' | 0.190 | 7.673 eV |
| ▸ | S34 | A" | 0.002 | 7.687 eV |
| ▸ | S35 | A' | 0.232 | 7.841 eV |
| ▸ | S36 | A" | 0.005 | 7.852 eV |
| ▸ | S37 | A' | 0.060 | 7.879 eV |
| ▸ | S38 | A" | 0.000 | 7.927 eV |
| ▸ | S39 | A" | 0.001 | 7.950 eV |
| ▸ | S40 | A" | 0.000 | 7.954 eV |
| ▸ | S41 | A" | 0.001 | 8.015 eV |
| ▸ | S42 | A" | 0.001 | 8.079 eV |
| ▸ | S43 | A' | 0.204 | 8.128 eV |
| ▸ | S44 | A" | 0.000 | 8.165 eV |
| ▸ | S45 | A" | 0.003 | 8.194 eV |
| ▸ | S46 | A" | 0.003 | 8.230 eV |
| ▸ | S47 | A" | 0.002 | 8.248 eV |
| ▸ | S48 | A" | 0.002 | 8.280 eV |
| ▸ | S49 | A" | 0.000 | 8.301 eV |
| ▸ | S50 | A" | 0.000 | 8.330 eV |
| ▸ | S51 | A" | 0.000 | 8.356 eV |
| ▸ | S52 | A" | 0.005 | 8.368 eV |
| ▸ | S53 | A' | 0.004 | 8.421 eV |
| ▸ | S54 | A' | 0.015 | 8.456 eV |
| ▸ | S55 | A" | 0.008 | 8.485 eV |
| ▸ | S56 | A' | 0.244 | 8.509 eV |
| ▸ | S57 | A' | 0.066 | 8.533 eV |
| ▸ | S58 | A" | 0.000 | 8.557 eV |
| ▸ | S59 | A' | 0.189 | 8.644 eV |
| ▸ | S60 | A" | 0.000 | 8.647 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18814.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:10:04
Added 2026-09-10 19:55:26
Legacy ID None
System
Full Name 3-Ethynylfluoranthene
Short Name 3-ethynylfluoranthene
PubChem CID 24847871
Formula C18H10
Mass 226.3 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 |
|---|---|---|---|---|---|---|---|
| 1298 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix