TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.117 | 3.087 eV |
| ▸ | S2 | A' | 0.003 | 3.763 eV |
| ▸ | S3 | A' | 0.005 | 4.385 eV |
| ▸ | S4 | A' | 0.005 | 4.589 eV |
| ▸ | S5 | A' | 2.202 | 5.171 eV |
| ▸ | S6 | A' | 2.211 | 5.231 eV |
| ▸ | S7 | A' | 0.014 | 5.379 eV |
| ▸ | S8 | A' | 0.027 | 5.541 eV |
| ▸ | S9 | A" | 0.000 | 5.563 eV |
| ▸ | S10 | A' | 0.000 | 5.656 eV |
| ▸ | S11 | A' | 0.062 | 6.066 eV |
| ▸ | S12 | A" | 0.000 | 6.135 eV |
| ▸ | S13 | A" | 0.000 | 6.254 eV |
| ▸ | S14 | A' | 0.014 | 6.256 eV |
| ▸ | S15 | A' | 0.004 | 6.373 eV |
| ▸ | S16 | A' | 0.001 | 6.422 eV |
| ▸ | S17 | A" | 0.000 | 6.458 eV |
| ▸ | S18 | A" | 0.000 | 6.514 eV |
| ▸ | S19 | A' | 0.000 | 6.548 eV |
| ▸ | S20 | A" | 0.000 | 6.690 eV |
| ▸ | S21 | A" | 0.000 | 6.721 eV |
| ▸ | S22 | A' | 0.480 | 6.799 eV |
| ▸ | S23 | A" | 0.000 | 6.829 eV |
| ▸ | S24 | A" | 0.000 | 6.865 eV |
| ▸ | S25 | A" | 0.000 | 6.935 eV |
| ▸ | S26 | A' | 0.002 | 6.993 eV |
| ▸ | S27 | A' | 0.009 | 7.017 eV |
| ▸ | S28 | A' | 0.041 | 7.147 eV |
| ▸ | S29 | A" | 0.000 | 7.210 eV |
| ▸ | S30 | A' | 0.020 | 7.212 eV |
| ▸ | S31 | A" | 0.000 | 7.292 eV |
| ▸ | S32 | A' | 0.063 | 7.407 eV |
| ▸ | S33 | A" | 0.000 | 7.408 eV |
| ▸ | S34 | A' | 0.009 | 7.542 eV |
| ▸ | S35 | A" | 0.001 | 7.554 eV |
| ▸ | S36 | A" | 0.001 | 7.598 eV |
| ▸ | S37 | A' | 0.001 | 7.604 eV |
| ▸ | S38 | A' | 0.016 | 7.627 eV |
| ▸ | S39 | A" | 0.001 | 7.639 eV |
| ▸ | S40 | A' | 0.013 | 7.695 eV |
| ▸ | S41 | A" | 0.001 | 7.741 eV |
| ▸ | S42 | A" | 0.000 | 7.777 eV |
| ▸ | S43 | A" | 0.001 | 7.824 eV |
| ▸ | S44 | A' | 0.002 | 7.824 eV |
| ▸ | S45 | A' | 0.007 | 7.871 eV |
| ▸ | S46 | A" | 0.001 | 7.907 eV |
| ▸ | S47 | A" | 0.009 | 7.934 eV |
| ▸ | S48 | A' | 0.018 | 7.947 eV |
| ▸ | S49 | A' | 0.003 | 8.056 eV |
| ▸ | S50 | A" | 0.000 | 8.102 eV |
| ▸ | S51 | A" | 0.000 | 8.127 eV |
| ▸ | S52 | A' | 0.045 | 8.128 eV |
| ▸ | S53 | A" | 0.002 | 8.140 eV |
| ▸ | S54 | A" | 0.010 | 8.199 eV |
| ▸ | S55 | A' | 0.054 | 8.203 eV |
| ▸ | S56 | A" | 0.003 | 8.249 eV |
| ▸ | S57 | A' | 0.002 | 8.308 eV |
| ▸ | S58 | A" | 0.000 | 8.316 eV |
| ▸ | S59 | A" | 0.001 | 8.328 eV |
| ▸ | S60 | A" | 0.000 | 8.372 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43863.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:53:47
Added 2026-09-10 21:20:04
Legacy ID None
System
Full Name 1,2-Dichlorotetracene
Short Name dichlorotetracene
PubChem CID 19962647
Formula C18H10Cl2
Mass 297.2 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 |
|---|---|---|---|---|---|---|---|
| 1666 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix