TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.140 | 3.034 eV |
| ▸ | S2 | A' | 0.000 | 3.764 eV |
| ▸ | S3 | A' | 0.002 | 4.385 eV |
| ▸ | S4 | A' | 0.000 | 4.606 eV |
| ▸ | S5 | A' | 1.075 | 5.233 eV |
| ▸ | S6 | A' | 3.004 | 5.277 eV |
| ▸ | S7 | A' | 0.002 | 5.420 eV |
| ▸ | S8 | A' | 0.026 | 5.524 eV |
| ▸ | S9 | A' | 0.001 | 5.689 eV |
| ▸ | S10 | A" | 0.000 | 5.979 eV |
| ▸ | S11 | A" | 0.000 | 6.054 eV |
| ▸ | S12 | A' | 0.021 | 6.058 eV |
| ▸ | S13 | A' | 0.067 | 6.181 eV |
| ▸ | S14 | A" | 0.000 | 6.245 eV |
| ▸ | S15 | A' | 0.003 | 6.413 eV |
| ▸ | S16 | A" | 0.000 | 6.469 eV |
| ▸ | S17 | A' | 0.008 | 6.528 eV |
| ▸ | S18 | A' | 0.005 | 6.604 eV |
| ▸ | S19 | A" | 0.000 | 6.609 eV |
| ▸ | S20 | A" | 0.000 | 6.689 eV |
| ▸ | S21 | A" | 0.000 | 6.710 eV |
| ▸ | S22 | A" | 0.000 | 6.806 eV |
| ▸ | S23 | A' | 0.464 | 6.867 eV |
| ▸ | S24 | A' | 0.018 | 7.021 eV |
| ▸ | S25 | A" | 0.000 | 7.139 eV |
| ▸ | S26 | A' | 0.001 | 7.197 eV |
| ▸ | S27 | A' | 0.004 | 7.292 eV |
| ▸ | S28 | A" | 0.000 | 7.309 eV |
| ▸ | S29 | A" | 0.003 | 7.344 eV |
| ▸ | S30 | A" | 0.000 | 7.358 eV |
| ▸ | S31 | A' | 0.017 | 7.406 eV |
| ▸ | S32 | A' | 0.098 | 7.488 eV |
| ▸ | S33 | A" | 0.001 | 7.577 eV |
| ▸ | S34 | A' | 0.022 | 7.637 eV |
| ▸ | S35 | A' | 0.000 | 7.691 eV |
| ▸ | S36 | A" | 0.001 | 7.764 eV |
| ▸ | S37 | A" | 0.000 | 7.823 eV |
| ▸ | S38 | A' | 0.003 | 7.829 eV |
| ▸ | S39 | A" | 0.000 | 7.839 eV |
| ▸ | S40 | A' | 0.010 | 7.874 eV |
| ▸ | S41 | A" | 0.000 | 7.918 eV |
| ▸ | S42 | A' | 0.018 | 7.955 eV |
| ▸ | S43 | A" | 0.014 | 7.972 eV |
| ▸ | S44 | A" | 0.003 | 7.986 eV |
| ▸ | S45 | A' | 0.001 | 8.029 eV |
| ▸ | S46 | A" | 0.004 | 8.102 eV |
| ▸ | S47 | A' | 0.024 | 8.154 eV |
| ▸ | S48 | A" | 0.006 | 8.173 eV |
| ▸ | S49 | A' | 0.013 | 8.185 eV |
| ▸ | S50 | A" | 0.000 | 8.204 eV |
| ▸ | S51 | A" | 0.000 | 8.217 eV |
| ▸ | S52 | A" | 0.001 | 8.259 eV |
| ▸ | S53 | A" | 0.003 | 8.285 eV |
| ▸ | S54 | A" | 0.000 | 8.352 eV |
| ▸ | S55 | A' | 0.003 | 8.356 eV |
| ▸ | S56 | A" | 0.002 | 8.366 eV |
| ▸ | S57 | A" | 0.000 | 8.391 eV |
| ▸ | S58 | A" | 0.000 | 8.412 eV |
| ▸ | S59 | A' | 0.350 | 8.430 eV |
| ▸ | S60 | A" | 0.000 | 8.435 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31356.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:26:44
Added 2026-09-10 20:06:37
Legacy ID None
System
Full Name 5-Chlorotetracene
Short Name 5-chlorotetracene
PubChem CID 21940771
Formula C18H11Cl
Mass 262.7 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 |
|---|---|---|---|---|---|---|---|
| 1361 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix