TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.164 | 2.965 eV |
| ▸ | S2 | — | 0.000 | 3.735 eV |
| ▸ | S3 | — | 0.000 | 4.255 eV |
| ▸ | S4 | — | 0.000 | 4.580 eV |
| ▸ | S5 | — | 0.000 | 5.179 eV |
| ▸ | S6 | — | 3.667 | 5.203 eV |
| ▸ | S7 | — | 0.181 | 5.291 eV |
| ▸ | S8 | — | 0.039 | 5.522 eV |
| ▸ | S9 | — | 0.000 | 5.522 eV |
| ▸ | S10 | — | 0.000 | 5.797 eV |
| ▸ | S11 | — | 0.000 | 5.917 eV |
| ▸ | S12 | — | 0.000 | 6.003 eV |
| ▸ | S13 | — | 0.000 | 6.130 eV |
| ▸ | S14 | — | 0.029 | 6.153 eV |
| ▸ | S15 | — | 0.000 | 6.226 eV |
| ▸ | S16 | — | 0.000 | 6.289 eV |
| ▸ | S17 | — | 0.000 | 6.372 eV |
| ▸ | S18 | — | 0.056 | 6.425 eV |
| ▸ | S19 | — | 0.000 | 6.535 eV |
| ▸ | S20 | — | 0.001 | 6.670 eV |
| ▸ | S21 | — | 0.443 | 6.697 eV |
| ▸ | S22 | — | 0.000 | 6.782 eV |
| ▸ | S23 | — | 0.000 | 6.785 eV |
| ▸ | S24 | — | 0.000 | 6.818 eV |
| ▸ | S25 | — | 0.000 | 6.914 eV |
| ▸ | S26 | — | 0.093 | 6.993 eV |
| ▸ | S27 | — | 0.000 | 7.100 eV |
| ▸ | S28 | — | 0.000 | 7.170 eV |
| ▸ | S29 | — | 0.000 | 7.250 eV |
| ▸ | S30 | — | 0.000 | 7.327 eV |
| ▸ | S31 | — | 0.000 | 7.327 eV |
| ▸ | S32 | — | 0.000 | 7.339 eV |
| ▸ | S33 | — | 0.009 | 7.429 eV |
| ▸ | S34 | — | 0.096 | 7.484 eV |
| ▸ | S35 | — | 0.000 | 7.570 eV |
| ▸ | S36 | — | 0.035 | 7.581 eV |
| ▸ | S37 | — | 0.000 | 7.686 eV |
| ▸ | S38 | — | 0.000 | 7.698 eV |
| ▸ | S39 | — | 0.000 | 7.705 eV |
| ▸ | S40 | — | 0.030 | 7.720 eV |
| ▸ | S41 | — | 0.000 | 7.745 eV |
| ▸ | S42 | — | 0.004 | 7.811 eV |
| ▸ | S43 | — | 0.000 | 7.892 eV |
| ▸ | S44 | — | 0.000 | 7.915 eV |
| ▸ | S45 | — | 0.000 | 7.935 eV |
| ▸ | S46 | — | 0.000 | 7.943 eV |
| ▸ | S47 | — | 0.018 | 7.946 eV |
| ▸ | S48 | — | 0.000 | 7.958 eV |
| ▸ | S49 | — | 0.000 | 7.984 eV |
| ▸ | S50 | — | 0.000 | 8.042 eV |
| ▸ | S51 | — | 0.002 | 8.096 eV |
| ▸ | S52 | — | 0.015 | 8.111 eV |
| ▸ | S53 | — | 0.000 | 8.181 eV |
| ▸ | S54 | — | 0.000 | 8.184 eV |
| ▸ | S55 | — | 0.003 | 8.305 eV |
| ▸ | S56 | — | 0.000 | 8.314 eV |
| ▸ | S57 | — | 0.000 | 8.316 eV |
| ▸ | S58 | — | 0.000 | 8.326 eV |
| ▸ | S59 | — | 0.000 | 8.356 eV |
| ▸ | S60 | — | 0.449 | 8.358 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43863.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:53:51
Added 2026-09-10 20:08:15
Legacy ID None
System
Full Name 5,11-Dichlorotetracene
Short Name 5,11-dichlorotetracene
PubChem CID 13458922
Formula C18H10Cl2
Mass 297.2 u
Point Group C1
Orientation xz
Aliases Naphthacene, 5,11-dichloro-
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 |
|---|---|---|---|---|---|---|---|
| 1369 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix