TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.126 | 3.082 eV |
| ▸ | S2 | A' | 0.001 | 3.786 eV |
| ▸ | S3 | A' | 0.009 | 4.384 eV |
| ▸ | S4 | A' | 0.000 | 4.598 eV |
| ▸ | S5 | A' | 2.029 | 5.261 eV |
| ▸ | S6 | A' | 1.826 | 5.285 eV |
| ▸ | S7 | A' | 0.334 | 5.389 eV |
| ▸ | S8 | A' | 0.055 | 5.555 eV |
| ▸ | S9 | A' | 0.003 | 5.655 eV |
| ▸ | S10 | A" | 0.000 | 6.090 eV |
| ▸ | S11 | A' | 0.047 | 6.147 eV |
| ▸ | S12 | A" | 0.000 | 6.153 eV |
| ▸ | S13 | A" | 0.000 | 6.339 eV |
| ▸ | S14 | A' | 0.013 | 6.365 eV |
| ▸ | S15 | A" | 0.000 | 6.425 eV |
| ▸ | S16 | A' | 0.000 | 6.437 eV |
| ▸ | S17 | A' | 0.005 | 6.476 eV |
| ▸ | S18 | A' | 0.001 | 6.612 eV |
| ▸ | S19 | A" | 0.000 | 6.628 eV |
| ▸ | S20 | A" | 0.000 | 6.656 eV |
| ▸ | S21 | A" | 0.000 | 6.719 eV |
| ▸ | S22 | A" | 0.000 | 6.816 eV |
| ▸ | S23 | A' | 0.510 | 6.851 eV |
| ▸ | S24 | A' | 0.004 | 7.049 eV |
| ▸ | S25 | A" | 0.000 | 7.121 eV |
| ▸ | S26 | A' | 0.043 | 7.162 eV |
| ▸ | S27 | A' | 0.013 | 7.255 eV |
| ▸ | S28 | A' | 0.013 | 7.289 eV |
| ▸ | S29 | A" | 0.000 | 7.396 eV |
| ▸ | S30 | A" | 0.000 | 7.434 eV |
| ▸ | S31 | A' | 0.087 | 7.462 eV |
| ▸ | S32 | A" | 0.000 | 7.466 eV |
| ▸ | S33 | A" | 0.000 | 7.562 eV |
| ▸ | S34 | A' | 0.017 | 7.604 eV |
| ▸ | S35 | A" | 0.000 | 7.677 eV |
| ▸ | S36 | A' | 0.003 | 7.683 eV |
| ▸ | S37 | A" | 0.001 | 7.740 eV |
| ▸ | S38 | A' | 0.001 | 7.766 eV |
| ▸ | S39 | A" | 0.000 | 7.791 eV |
| ▸ | S40 | A" | 0.002 | 7.847 eV |
| ▸ | S41 | A' | 0.004 | 7.867 eV |
| ▸ | S42 | A" | 0.002 | 7.941 eV |
| ▸ | S43 | A" | 0.000 | 8.056 eV |
| ▸ | S44 | A' | 0.008 | 8.071 eV |
| ▸ | S45 | A' | 0.010 | 8.102 eV |
| ▸ | S46 | A" | 0.000 | 8.109 eV |
| ▸ | S47 | A" | 0.012 | 8.179 eV |
| ▸ | S48 | A' | 0.000 | 8.183 eV |
| ▸ | S49 | A" | 0.002 | 8.190 eV |
| ▸ | S50 | A' | 0.037 | 8.199 eV |
| ▸ | S51 | A" | 0.006 | 8.228 eV |
| ▸ | S52 | A" | 0.000 | 8.239 eV |
| ▸ | S53 | A" | 0.000 | 8.276 eV |
| ▸ | S54 | A' | 0.003 | 8.311 eV |
| ▸ | S55 | A" | 0.001 | 8.315 eV |
| ▸ | S56 | A" | 0.000 | 8.331 eV |
| ▸ | S57 | A" | 0.002 | 8.357 eV |
| ▸ | S58 | A" | 0.000 | 8.377 eV |
| ▸ | S59 | A" | 0.000 | 8.415 eV |
| ▸ | S60 | A' | 0.216 | 8.419 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31356.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:33:41
Added 2026-09-10 21:01:49
Legacy ID None
System
Full Name 1-Chlorotetracene
Short Name chlorotetracene
PubChem CID 12336462
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 |
|---|---|---|---|---|---|---|---|
| 1594 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix