TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.152 | 3.003 eV |
| ▸ | S2 | A1 | 0.000 | 3.748 eV |
| ▸ | S3 | B1 | 0.000 | 4.360 eV |
| ▸ | S4 | B1 | 0.003 | 4.543 eV |
| ▸ | S5 | A1 | 2.501 | 5.171 eV |
| ▸ | S6 | A1 | 1.367 | 5.283 eV |
| ▸ | S7 | B1 | 0.000 | 5.314 eV |
| ▸ | S8 | B1 | 0.002 | 5.522 eV |
| ▸ | S9 | B1 | 0.000 | 5.849 eV |
| ▸ | S10 | B2 | 0.000 | 5.988 eV |
| ▸ | S11 | A2 | 0.000 | 6.051 eV |
| ▸ | S12 | B1 | 0.031 | 6.136 eV |
| ▸ | S13 | B2 | 0.010 | 6.174 eV |
| ▸ | S14 | B1 | 0.047 | 6.294 eV |
| ▸ | S15 | A1 | 0.004 | 6.349 eV |
| ▸ | S16 | A2 | 0.000 | 6.353 eV |
| ▸ | S17 | A1 | 0.029 | 6.488 eV |
| ▸ | S18 | A1 | 0.028 | 6.525 eV |
| ▸ | S19 | A2 | 0.000 | 6.547 eV |
| ▸ | S20 | B2 | 0.001 | 6.554 eV |
| ▸ | S21 | A2 | 0.000 | 6.690 eV |
| ▸ | S22 | B1 | 0.556 | 6.830 eV |
| ▸ | S23 | B2 | 0.003 | 6.841 eV |
| ▸ | S24 | A1 | 0.005 | 7.008 eV |
| ▸ | S25 | B1 | 0.009 | 7.179 eV |
| ▸ | S26 | A1 | 0.011 | 7.210 eV |
| ▸ | S27 | B2 | 0.004 | 7.252 eV |
| ▸ | S28 | A2 | 0.000 | 7.288 eV |
| ▸ | S29 | B2 | 0.000 | 7.302 eV |
| ▸ | S30 | A2 | 0.000 | 7.309 eV |
| ▸ | S31 | A1 | 0.018 | 7.389 eV |
| ▸ | S32 | B1 | 0.040 | 7.500 eV |
| ▸ | S33 | A2 | 0.000 | 7.596 eV |
| ▸ | S34 | A2 | 0.000 | 7.622 eV |
| ▸ | S35 | B1 | 0.045 | 7.713 eV |
| ▸ | S36 | A1 | 0.050 | 7.734 eV |
| ▸ | S37 | B2 | 0.001 | 7.815 eV |
| ▸ | S38 | A2 | 0.000 | 7.841 eV |
| ▸ | S39 | B1 | 0.006 | 7.873 eV |
| ▸ | S40 | B2 | 0.011 | 7.922 eV |
| ▸ | S41 | A2 | 0.000 | 7.937 eV |
| ▸ | S42 | B2 | 0.001 | 7.937 eV |
| ▸ | S43 | A2 | 0.000 | 7.958 eV |
| ▸ | S44 | A1 | 0.010 | 7.974 eV |
| ▸ | S45 | B2 | 0.000 | 8.027 eV |
| ▸ | S46 | B2 | 0.001 | 8.033 eV |
| ▸ | S47 | A2 | 0.000 | 8.065 eV |
| ▸ | S48 | A1 | 0.030 | 8.077 eV |
| ▸ | S49 | B1 | 0.006 | 8.089 eV |
| ▸ | S50 | A1 | 0.000 | 8.102 eV |
| ▸ | S51 | A2 | 0.000 | 8.123 eV |
| ▸ | S52 | B2 | 0.003 | 8.132 eV |
| ▸ | S53 | B1 | 0.079 | 8.169 eV |
| ▸ | S54 | B2 | 0.007 | 8.198 eV |
| ▸ | S55 | A2 | 0.000 | 8.215 eV |
| ▸ | S56 | B2 | 0.000 | 8.256 eV |
| ▸ | S57 | A1 | 0.349 | 8.276 eV |
| ▸ | S58 | B2 | 0.003 | 8.316 eV |
| ▸ | S59 | B1 | 0.090 | 8.375 eV |
| ▸ | S60 | A2 | 0.000 | 8.396 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20987.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:34:28
Added 2026-09-10 20:09:01
Legacy ID None
System
Full Name 5,12-Dimethyltetracene
Short Name 5,12-dimethyltetracene
PubChem CID 23505246
Formula C20H16
Mass 256.3 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1373 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix