TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.123 | 2.570 eV |
| ▸ | S2 | A' | 0.003 | 3.535 eV |
| ▸ | S3 | A' | 0.004 | 3.747 eV |
| ▸ | S4 | A' | 0.001 | 3.943 eV |
| ▸ | S5 | A' | 0.212 | 4.729 eV |
| ▸ | S6 | A' | 0.022 | 4.803 eV |
| ▸ | S7 | A' | 4.957 | 4.874 eV |
| ▸ | S8 | A' | 0.159 | 4.947 eV |
| ▸ | S9 | A' | 0.004 | 5.399 eV |
| ▸ | S10 | A' | 0.000 | 5.428 eV |
| ▸ | S11 | A' | 0.010 | 5.631 eV |
| ▸ | S12 | A' | 0.023 | 5.732 eV |
| ▸ | S13 | A" | 0.000 | 5.933 eV |
| ▸ | S14 | A' | 0.004 | 5.955 eV |
| ▸ | S15 | A' | 0.007 | 5.979 eV |
| ▸ | S16 | A" | 0.000 | 5.984 eV |
| ▸ | S17 | A" | 0.000 | 6.113 eV |
| ▸ | S18 | A' | 0.001 | 6.124 eV |
| ▸ | S19 | A" | 0.000 | 6.147 eV |
| ▸ | S20 | A' | 0.006 | 6.301 eV |
| ▸ | S21 | A" | 0.000 | 6.321 eV |
| ▸ | S22 | A' | 0.407 | 6.415 eV |
| ▸ | S23 | A" | 0.000 | 6.415 eV |
| ▸ | S24 | A" | 0.000 | 6.447 eV |
| ▸ | S25 | A" | 0.000 | 6.501 eV |
| ▸ | S26 | A' | 0.004 | 6.569 eV |
| ▸ | S27 | A" | 0.000 | 6.688 eV |
| ▸ | S28 | A' | 0.016 | 6.746 eV |
| ▸ | S29 | A' | 0.005 | 6.831 eV |
| ▸ | S30 | A' | 0.000 | 6.843 eV |
| ▸ | S31 | A" | 0.000 | 6.860 eV |
| ▸ | S32 | A' | 0.022 | 6.890 eV |
| ▸ | S33 | A" | 0.000 | 6.930 eV |
| ▸ | S34 | A' | 0.050 | 7.067 eV |
| ▸ | S35 | A" | 0.000 | 7.071 eV |
| ▸ | S36 | A' | 0.007 | 7.144 eV |
| ▸ | S37 | A" | 0.000 | 7.172 eV |
| ▸ | S38 | A' | 0.046 | 7.215 eV |
| ▸ | S39 | A' | 0.001 | 7.290 eV |
| ▸ | S40 | A' | 0.005 | 7.348 eV |
| ▸ | S41 | A" | 0.000 | 7.396 eV |
| ▸ | S42 | A" | 0.000 | 7.402 eV |
| ▸ | S43 | A' | 0.018 | 7.412 eV |
| ▸ | S44 | A" | 0.000 | 7.463 eV |
| ▸ | S45 | A' | 0.006 | 7.467 eV |
| ▸ | S46 | A' | 0.014 | 7.495 eV |
| ▸ | S47 | A" | 0.000 | 7.524 eV |
| ▸ | S48 | A" | 0.000 | 7.678 eV |
| ▸ | S49 | A' | 0.283 | 7.750 eV |
| ▸ | S50 | A" | 0.002 | 7.754 eV |
| ▸ | S51 | A" | 0.001 | 7.818 eV |
| ▸ | S52 | A' | 0.009 | 7.826 eV |
| ▸ | S53 | A" | 0.000 | 7.836 eV |
| ▸ | S54 | A" | 0.000 | 7.881 eV |
| ▸ | S55 | A' | 0.001 | 7.883 eV |
| ▸ | S56 | A' | 0.004 | 7.915 eV |
| ▸ | S57 | A" | 0.000 | 7.919 eV |
| ▸ | S58 | A' | 0.017 | 7.986 eV |
| ▸ | S59 | A" | 0.002 | 7.989 eV |
| ▸ | S60 | A" | 0.000 | 8.005 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35536.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:32:39
Added 2026-09-10 21:01:33
Legacy ID None
System
Full Name 1-Chloropentacene
Short Name chloropentacene
PubChem CID 21940772
Formula C22H13Cl
Mass 312.8 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1593 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix