TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.033 | 3.792 eV |
| ▸ | S2 | A' | 0.347 | 4.043 eV |
| ▸ | S3 | A' | 0.026 | 4.500 eV |
| ▸ | S4 | A" | 0.000 | 4.676 eV |
| ▸ | S5 | A' | 0.293 | 4.951 eV |
| ▸ | S6 | A" | 0.000 | 5.336 eV |
| ▸ | S7 | A' | 0.003 | 5.402 eV |
| ▸ | S8 | A' | 0.129 | 5.486 eV |
| ▸ | S9 | A' | 0.049 | 5.514 eV |
| ▸ | S10 | A' | 0.098 | 5.572 eV |
| ▸ | S11 | A' | 0.479 | 5.993 eV |
| ▸ | S12 | A" | 0.000 | 5.999 eV |
| ▸ | S13 | A' | 0.525 | 6.071 eV |
| ▸ | S14 | A" | 0.000 | 6.221 eV |
| ▸ | S15 | A" | 0.000 | 6.399 eV |
| ▸ | S16 | A' | 0.648 | 6.496 eV |
| ▸ | S17 | A" | 0.000 | 6.499 eV |
| ▸ | S18 | A" | 0.000 | 6.581 eV |
| ▸ | S19 | A' | 0.166 | 6.618 eV |
| ▸ | S20 | A' | 0.084 | 6.733 eV |
| ▸ | S21 | A" | 0.001 | 6.757 eV |
| ▸ | S22 | A' | 0.259 | 6.788 eV |
| ▸ | S23 | A' | 0.092 | 6.857 eV |
| ▸ | S24 | A' | 0.002 | 6.945 eV |
| ▸ | S25 | A" | 0.000 | 7.016 eV |
| ▸ | S26 | A' | 0.131 | 7.268 eV |
| ▸ | S27 | A" | 0.002 | 7.304 eV |
| ▸ | S28 | A" | 0.002 | 7.372 eV |
| ▸ | S29 | A' | 0.322 | 7.375 eV |
| ▸ | S30 | A" | 0.000 | 7.425 eV |
| ▸ | S31 | A" | 0.000 | 7.477 eV |
| ▸ | S32 | A' | 0.399 | 7.517 eV |
| ▸ | S33 | A" | 0.009 | 7.570 eV |
| ▸ | S34 | A' | 0.199 | 7.576 eV |
| ▸ | S35 | A" | 0.002 | 7.598 eV |
| ▸ | S36 | A" | 0.000 | 7.636 eV |
| ▸ | S37 | A' | 0.259 | 7.727 eV |
| ▸ | S38 | A' | 0.512 | 7.757 eV |
| ▸ | S39 | A" | 0.000 | 7.789 eV |
| ▸ | S40 | A" | 0.004 | 7.828 eV |
| ▸ | S41 | A' | 0.165 | 7.832 eV |
| ▸ | S42 | A" | 0.002 | 7.864 eV |
| ▸ | S43 | A" | 0.002 | 7.908 eV |
| ▸ | S44 | A" | 0.000 | 7.952 eV |
| ▸ | S45 | A" | 0.000 | 8.013 eV |
| ▸ | S46 | A' | 0.035 | 8.072 eV |
| ▸ | S47 | A" | 0.000 | 8.137 eV |
| ▸ | S48 | A' | 0.044 | 8.174 eV |
| ▸ | S49 | A" | 0.011 | 8.192 eV |
| ▸ | S50 | A" | 0.003 | 8.285 eV |
| ▸ | S51 | A" | 0.004 | 8.337 eV |
| ▸ | S52 | A' | 0.252 | 8.399 eV |
| ▸ | S53 | A" | 0.005 | 8.404 eV |
| ▸ | S54 | A" | 0.001 | 8.449 eV |
| ▸ | S55 | A" | 0.002 | 8.465 eV |
| ▸ | S56 | A' | 0.033 | 8.489 eV |
| ▸ | S57 | A' | 0.045 | 8.545 eV |
| ▸ | S58 | A" | 0.001 | 8.555 eV |
| ▸ | S59 | A" | 0.002 | 8.571 eV |
| ▸ | S60 | A' | 0.337 | 8.573 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24827.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:28:54
Added 2026-09-10 19:56:55
Legacy ID None
System
Full Name 3-Iodofluoranthene
Short Name 3-iodofluoranthene
PubChem CID 12521253
Formula C16H9I
Mass 328.2 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 |
|---|---|---|---|---|---|---|---|
| 1307 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix