TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.146 | 3.061 eV |
| ▸ | S2 | — | 0.000 | 3.772 eV |
| ▸ | S3 | — | 0.003 | 4.357 eV |
| ▸ | S4 | — | 0.004 | 4.589 eV |
| ▸ | S5 | — | 3.695 | 5.231 eV |
| ▸ | S6 | — | 0.229 | 5.261 eV |
| ▸ | S7 | — | 0.035 | 5.445 eV |
| ▸ | S8 | — | 0.026 | 5.523 eV |
| ▸ | S9 | — | 0.006 | 5.752 eV |
| ▸ | S10 | — | 0.000 | 6.083 eV |
| ▸ | S11 | — | 0.004 | 6.133 eV |
| ▸ | S12 | — | 0.062 | 6.140 eV |
| ▸ | S13 | — | 0.001 | 6.207 eV |
| ▸ | S14 | — | 0.039 | 6.265 eV |
| ▸ | S15 | — | 0.000 | 6.390 eV |
| ▸ | S16 | — | 0.002 | 6.416 eV |
| ▸ | S17 | — | 0.001 | 6.477 eV |
| ▸ | S18 | — | 0.001 | 6.544 eV |
| ▸ | S19 | — | 0.000 | 6.588 eV |
| ▸ | S20 | — | 0.003 | 6.594 eV |
| ▸ | S21 | — | 0.001 | 6.729 eV |
| ▸ | S22 | — | 0.566 | 6.837 eV |
| ▸ | S23 | — | 0.001 | 6.860 eV |
| ▸ | S24 | — | 0.010 | 7.091 eV |
| ▸ | S25 | — | 0.011 | 7.180 eV |
| ▸ | S26 | — | 0.000 | 7.220 eV |
| ▸ | S27 | — | 0.010 | 7.244 eV |
| ▸ | S28 | — | 0.000 | 7.291 eV |
| ▸ | S29 | — | 0.004 | 7.318 eV |
| ▸ | S30 | — | 0.000 | 7.346 eV |
| ▸ | S31 | — | 0.013 | 7.446 eV |
| ▸ | S32 | — | 0.099 | 7.527 eV |
| ▸ | S33 | — | 0.002 | 7.608 eV |
| ▸ | S34 | — | 0.029 | 7.638 eV |
| ▸ | S35 | — | 0.000 | 7.694 eV |
| ▸ | S36 | — | 0.002 | 7.738 eV |
| ▸ | S37 | — | 0.000 | 7.792 eV |
| ▸ | S38 | — | 0.001 | 7.838 eV |
| ▸ | S39 | — | 0.001 | 7.855 eV |
| ▸ | S40 | — | 0.002 | 7.896 eV |
| ▸ | S41 | — | 0.001 | 7.947 eV |
| ▸ | S42 | — | 0.020 | 7.968 eV |
| ▸ | S43 | — | 0.001 | 7.997 eV |
| ▸ | S44 | — | 0.000 | 8.018 eV |
| ▸ | S45 | — | 0.001 | 8.047 eV |
| ▸ | S46 | — | 0.016 | 8.057 eV |
| ▸ | S47 | — | 0.006 | 8.058 eV |
| ▸ | S48 | — | 0.001 | 8.085 eV |
| ▸ | S49 | — | 0.033 | 8.093 eV |
| ▸ | S50 | — | 0.038 | 8.125 eV |
| ▸ | S51 | — | 0.008 | 8.136 eV |
| ▸ | S52 | — | 0.000 | 8.160 eV |
| ▸ | S53 | — | 0.155 | 8.175 eV |
| ▸ | S54 | — | 0.000 | 8.238 eV |
| ▸ | S55 | — | 0.000 | 8.305 eV |
| ▸ | S56 | — | 0.071 | 8.324 eV |
| ▸ | S57 | — | 0.001 | 8.335 eV |
| ▸ | S58 | — | 0.000 | 8.352 eV |
| ▸ | S59 | — | 0.001 | 8.379 eV |
| ▸ | S60 | — | 0.160 | 8.402 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20988.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:16:31
Added 2026-09-10 19:36:10
Legacy ID None
System
Full Name 1,6-Dimethyltetracene
Short Name 1.6-dimethyl-tetracen
PubChem CID 15726994
Formula C20H16
Mass 256.3 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1189 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix