TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.165 | 2.960 eV |
| ▸ | S2 | A1 | 0.000 | 3.733 eV |
| ▸ | S3 | B2 | 0.006 | 4.254 eV |
| ▸ | S4 | B2 | 0.000 | 4.590 eV |
| ▸ | S5 | A1 | 1.900 | 5.170 eV |
| ▸ | S6 | B2 | 0.003 | 5.192 eV |
| ▸ | S7 | A1 | 1.956 | 5.240 eV |
| ▸ | S8 | B2 | 0.001 | 5.516 eV |
| ▸ | S9 | B2 | 0.005 | 5.701 eV |
| ▸ | S10 | A2 | 0.000 | 5.896 eV |
| ▸ | S11 | A2 | 0.000 | 5.941 eV |
| ▸ | S12 | B1 | 0.000 | 6.044 eV |
| ▸ | S13 | B1 | 0.000 | 6.062 eV |
| ▸ | S14 | A1 | 0.003 | 6.085 eV |
| ▸ | S15 | B2 | 0.034 | 6.098 eV |
| ▸ | S16 | B2 | 0.059 | 6.161 eV |
| ▸ | S17 | B1 | 0.000 | 6.278 eV |
| ▸ | S18 | A1 | 0.039 | 6.477 eV |
| ▸ | S19 | A1 | 0.002 | 6.522 eV |
| ▸ | S20 | B1 | 0.001 | 6.683 eV |
| ▸ | S21 | A2 | 0.000 | 6.736 eV |
| ▸ | S22 | A1 | 0.000 | 6.740 eV |
| ▸ | S23 | B2 | 0.478 | 6.795 eV |
| ▸ | S24 | A2 | 0.000 | 6.795 eV |
| ▸ | S25 | B1 | 0.001 | 6.950 eV |
| ▸ | S26 | A2 | 0.000 | 6.952 eV |
| ▸ | S27 | A1 | 0.051 | 6.961 eV |
| ▸ | S28 | B2 | 0.006 | 7.224 eV |
| ▸ | S29 | A1 | 0.017 | 7.282 eV |
| ▸ | S30 | B1 | 0.000 | 7.341 eV |
| ▸ | S31 | A2 | 0.000 | 7.355 eV |
| ▸ | S32 | A2 | 0.000 | 7.395 eV |
| ▸ | S33 | B2 | 0.106 | 7.436 eV |
| ▸ | S34 | B1 | 0.013 | 7.559 eV |
| ▸ | S35 | A1 | 0.009 | 7.585 eV |
| ▸ | S36 | A2 | 0.000 | 7.637 eV |
| ▸ | S37 | B2 | 0.019 | 7.664 eV |
| ▸ | S38 | B2 | 0.000 | 7.746 eV |
| ▸ | S39 | A1 | 0.022 | 7.761 eV |
| ▸ | S40 | B1 | 0.001 | 7.770 eV |
| ▸ | S41 | A2 | 0.000 | 7.801 eV |
| ▸ | S42 | B1 | 0.000 | 7.804 eV |
| ▸ | S43 | A2 | 0.000 | 7.831 eV |
| ▸ | S44 | A1 | 0.010 | 7.925 eV |
| ▸ | S45 | B1 | 0.013 | 7.964 eV |
| ▸ | S46 | B2 | 0.018 | 7.976 eV |
| ▸ | S47 | A1 | 0.002 | 7.986 eV |
| ▸ | S48 | B1 | 0.002 | 8.003 eV |
| ▸ | S49 | A2 | 0.000 | 8.009 eV |
| ▸ | S50 | B2 | 0.000 | 8.057 eV |
| ▸ | S51 | A2 | 0.000 | 8.070 eV |
| ▸ | S52 | A2 | 0.000 | 8.109 eV |
| ▸ | S53 | B2 | 0.021 | 8.162 eV |
| ▸ | S54 | A2 | 0.000 | 8.179 eV |
| ▸ | S55 | B1 | 0.006 | 8.239 eV |
| ▸ | S56 | A1 | 0.303 | 8.296 eV |
| ▸ | S57 | B1 | 0.000 | 8.325 eV |
| ▸ | S58 | A2 | 0.000 | 8.332 eV |
| ▸ | S59 | B2 | 0.004 | 8.332 eV |
| ▸ | S60 | A1 | 0.015 | 8.350 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43863.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:59:54
Added 2026-09-10 20:08:36
Legacy ID None
System
Full Name 5,12-Dichlorotetracene
Short Name 5,12-di-chlorotetracene
PubChem CID 87498157
Formula C18H10Cl2
Mass 297.2 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1371 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix