TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.108 | 3.138 eV |
| ▸ | S2 | Bu | 0.003 | 3.774 eV |
| ▸ | S3 | Ag | 0.000 | 4.508 eV |
| ▸ | S4 | Ag | 0.000 | 4.671 eV |
| ▸ | S5 | Bu | 4.597 | 5.219 eV |
| ▸ | S6 | Ag | 0.000 | 5.262 eV |
| ▸ | S7 | Bu | 0.107 | 5.498 eV |
| ▸ | S8 | Ag | 0.000 | 5.590 eV |
| ▸ | S9 | Bu | 0.030 | 5.663 eV |
| ▸ | S10 | Bu | 0.108 | 6.071 eV |
| ▸ | S11 | Bg | 0.000 | 6.235 eV |
| ▸ | S12 | Bg | 0.000 | 6.266 eV |
| ▸ | S13 | Ag | 0.000 | 6.317 eV |
| ▸ | S14 | Bu | 0.001 | 6.474 eV |
| ▸ | S15 | Au | 0.001 | 6.506 eV |
| ▸ | S16 | Bg | 0.000 | 6.534 eV |
| ▸ | S17 | Bg | 0.000 | 6.563 eV |
| ▸ | S18 | Ag | 0.000 | 6.569 eV |
| ▸ | S19 | Ag | 0.000 | 6.572 eV |
| ▸ | S20 | Au | 0.000 | 6.648 eV |
| ▸ | S21 | Au | 0.001 | 6.710 eV |
| ▸ | S22 | Au | 0.001 | 6.855 eV |
| ▸ | S23 | Bu | 0.400 | 6.923 eV |
| ▸ | S24 | Ag | 0.000 | 6.930 eV |
| ▸ | S25 | Bg | 0.000 | 7.060 eV |
| ▸ | S26 | Ag | 0.000 | 7.183 eV |
| ▸ | S27 | Ag | 0.000 | 7.225 eV |
| ▸ | S28 | Bg | 0.000 | 7.296 eV |
| ▸ | S29 | Bu | 0.005 | 7.337 eV |
| ▸ | S30 | Au | 0.000 | 7.377 eV |
| ▸ | S31 | Au | 0.000 | 7.396 eV |
| ▸ | S32 | Bu | 0.086 | 7.454 eV |
| ▸ | S33 | Bg | 0.000 | 7.465 eV |
| ▸ | S34 | Ag | 0.000 | 7.623 eV |
| ▸ | S35 | Au | 0.000 | 7.701 eV |
| ▸ | S36 | Bu | 0.000 | 7.781 eV |
| ▸ | S37 | Bg | 0.000 | 7.802 eV |
| ▸ | S38 | Bg | 0.000 | 7.813 eV |
| ▸ | S39 | Ag | 0.000 | 7.870 eV |
| ▸ | S40 | Au | 0.008 | 7.919 eV |
| ▸ | S41 | Bg | 0.000 | 7.927 eV |
| ▸ | S42 | Bu | 0.024 | 7.951 eV |
| ▸ | S43 | Ag | 0.000 | 7.959 eV |
| ▸ | S44 | Bg | 0.000 | 7.990 eV |
| ▸ | S45 | Au | 0.012 | 8.063 eV |
| ▸ | S46 | Ag | 0.000 | 8.067 eV |
| ▸ | S47 | Au | 0.002 | 8.071 eV |
| ▸ | S48 | Bg | 0.000 | 8.147 eV |
| ▸ | S49 | Au | 0.000 | 8.156 eV |
| ▸ | S50 | Au | 0.000 | 8.165 eV |
| ▸ | S51 | Au | 0.003 | 8.219 eV |
| ▸ | S52 | Bu | 0.149 | 8.275 eV |
| ▸ | S53 | Bg | 0.000 | 8.276 eV |
| ▸ | S54 | Bu | 0.085 | 8.324 eV |
| ▸ | S55 | Au | 0.001 | 8.356 eV |
| ▸ | S56 | Au | 0.000 | 8.372 eV |
| ▸ | S57 | Bg | 0.000 | 8.378 eV |
| ▸ | S58 | Bu | 0.185 | 8.392 eV |
| ▸ | S59 | Bg | 0.000 | 8.398 eV |
| ▸ | S60 | Au | 0.000 | 8.447 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20988.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:58:08
Added 2026-09-10 19:51:11
Legacy ID None
System
Full Name 2,8-Dimethyltetracene
Short Name 2,8-dimethyltetracene
PubChem CID 23505243
Formula C20H16
Mass 256.3 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1273 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix