TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.007 | 4.025 eV |
| ▸ | S2 | A' | 0.482 | 4.105 eV |
| ▸ | S3 | A" | 0.000 | 4.560 eV |
| ▸ | S4 | A' | 0.003 | 4.806 eV |
| ▸ | S5 | A' | 0.009 | 5.101 eV |
| ▸ | S6 | A' | 0.541 | 5.283 eV |
| ▸ | S7 | A' | 0.003 | 5.366 eV |
| ▸ | S8 | A' | 0.045 | 5.529 eV |
| ▸ | S9 | A" | 0.000 | 5.584 eV |
| ▸ | S10 | A" | 0.000 | 5.668 eV |
| ▸ | S11 | A' | 0.190 | 5.687 eV |
| ▸ | S12 | A' | 0.069 | 5.856 eV |
| ▸ | S13 | A' | 0.114 | 5.901 eV |
| ▸ | S14 | A' | 0.905 | 6.000 eV |
| ▸ | S15 | A" | 0.000 | 6.129 eV |
| ▸ | S16 | A" | 0.001 | 6.469 eV |
| ▸ | S17 | A' | 0.099 | 6.475 eV |
| ▸ | S18 | A' | 0.067 | 6.573 eV |
| ▸ | S19 | A" | 0.000 | 6.576 eV |
| ▸ | S20 | A' | 0.002 | 6.693 eV |
| ▸ | S21 | A' | 0.026 | 6.786 eV |
| ▸ | S22 | A" | 0.000 | 6.855 eV |
| ▸ | S23 | A" | 0.000 | 6.916 eV |
| ▸ | S24 | A' | 0.427 | 7.042 eV |
| ▸ | S25 | A" | 0.000 | 7.133 eV |
| ▸ | S26 | A' | 1.140 | 7.172 eV |
| ▸ | S27 | A" | 0.000 | 7.214 eV |
| ▸ | S28 | A' | 0.062 | 7.272 eV |
| ▸ | S29 | A" | 0.000 | 7.308 eV |
| ▸ | S30 | A" | 0.006 | 7.359 eV |
| ▸ | S31 | A" | 0.002 | 7.373 eV |
| ▸ | S32 | A' | 0.430 | 7.466 eV |
| ▸ | S33 | A" | 0.000 | 7.575 eV |
| ▸ | S34 | A" | 0.001 | 7.602 eV |
| ▸ | S35 | A' | 0.168 | 7.657 eV |
| ▸ | S36 | A" | 0.004 | 7.660 eV |
| ▸ | S37 | A' | 0.302 | 7.733 eV |
| ▸ | S38 | A" | 0.000 | 7.735 eV |
| ▸ | S39 | A" | 0.000 | 7.751 eV |
| ▸ | S40 | A" | 0.014 | 7.778 eV |
| ▸ | S41 | A' | 0.438 | 7.894 eV |
| ▸ | S42 | A" | 0.000 | 7.930 eV |
| ▸ | S43 | A" | 0.000 | 7.961 eV |
| ▸ | S44 | A" | 0.000 | 8.003 eV |
| ▸ | S45 | A' | 0.033 | 8.027 eV |
| ▸ | S46 | A" | 0.001 | 8.027 eV |
| ▸ | S47 | A' | 0.133 | 8.053 eV |
| ▸ | S48 | A" | 0.000 | 8.096 eV |
| ▸ | S49 | A" | 0.003 | 8.125 eV |
| ▸ | S50 | A' | 0.049 | 8.158 eV |
| ▸ | S51 | A' | 0.160 | 8.210 eV |
| ▸ | S52 | A" | 0.000 | 8.255 eV |
| ▸ | S53 | A" | 0.002 | 8.264 eV |
| ▸ | S54 | A" | 0.004 | 8.376 eV |
| ▸ | S55 | A" | 0.001 | 8.396 eV |
| ▸ | S56 | A' | 0.284 | 8.451 eV |
| ▸ | S57 | A" | 0.000 | 8.452 eV |
| ▸ | S58 | A" | 0.000 | 8.509 eV |
| ▸ | S59 | A' | 0.379 | 8.510 eV |
| ▸ | S60 | A" | 0.000 | 8.563 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24828.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:18:55
Added 2026-09-10 19:26:20
Legacy ID None
System
Full Name 1-Iodopyrene
Short Name 1-iodopyrene
PubChem CID 13555714
Formula C16H9I
Mass 328.2 u
Point Group Cs
Orientation xy
Aliases
1-iodo-pyrene
3-iodopyrene
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 |
|---|---|---|---|---|---|---|---|
| 1140 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix