TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.120 | 3.083 eV |
| ▸ | S2 | A' | 0.004 | 3.779 eV |
| ▸ | S3 | A' | 0.000 | 4.384 eV |
| ▸ | S4 | A' | 0.014 | 4.591 eV |
| ▸ | S5 | A' | 4.320 | 5.244 eV |
| ▸ | S6 | A' | 0.009 | 5.253 eV |
| ▸ | S7 | A' | 0.003 | 5.454 eV |
| ▸ | S8 | A' | 0.038 | 5.508 eV |
| ▸ | S9 | A' | 0.013 | 5.697 eV |
| ▸ | S10 | A" | 0.003 | 6.090 eV |
| ▸ | S11 | A' | 0.061 | 6.131 eV |
| ▸ | S12 | A" | 0.000 | 6.154 eV |
| ▸ | S13 | A' | 0.009 | 6.341 eV |
| ▸ | S14 | A" | 0.001 | 6.372 eV |
| ▸ | S15 | A' | 0.007 | 6.456 eV |
| ▸ | S16 | A" | 0.000 | 6.470 eV |
| ▸ | S17 | A' | 0.002 | 6.501 eV |
| ▸ | S18 | A" | 0.000 | 6.536 eV |
| ▸ | S19 | A" | 0.000 | 6.569 eV |
| ▸ | S20 | A' | 0.018 | 6.618 eV |
| ▸ | S21 | A" | 0.000 | 6.741 eV |
| ▸ | S22 | A" | 0.000 | 6.817 eV |
| ▸ | S23 | A' | 0.451 | 6.831 eV |
| ▸ | S24 | A' | 0.001 | 7.014 eV |
| ▸ | S25 | A' | 0.004 | 7.203 eV |
| ▸ | S26 | A' | 0.007 | 7.237 eV |
| ▸ | S27 | A" | 0.000 | 7.245 eV |
| ▸ | S28 | A" | 0.000 | 7.272 eV |
| ▸ | S29 | A" | 0.000 | 7.315 eV |
| ▸ | S30 | A" | 0.000 | 7.340 eV |
| ▸ | S31 | A' | 0.035 | 7.395 eV |
| ▸ | S32 | A' | 0.063 | 7.432 eV |
| ▸ | S33 | A" | 0.000 | 7.580 eV |
| ▸ | S34 | A' | 0.048 | 7.649 eV |
| ▸ | S35 | A' | 0.021 | 7.715 eV |
| ▸ | S36 | A" | 0.000 | 7.784 eV |
| ▸ | S37 | A" | 0.001 | 7.788 eV |
| ▸ | S38 | A" | 0.005 | 7.821 eV |
| ▸ | S39 | A' | 0.005 | 7.823 eV |
| ▸ | S40 | A" | 0.012 | 7.890 eV |
| ▸ | S41 | A" | 0.000 | 7.900 eV |
| ▸ | S42 | A' | 0.012 | 7.969 eV |
| ▸ | S43 | A" | 0.000 | 8.014 eV |
| ▸ | S44 | A' | 0.043 | 8.036 eV |
| ▸ | S45 | A" | 0.005 | 8.073 eV |
| ▸ | S46 | A' | 0.019 | 8.076 eV |
| ▸ | S47 | A" | 0.004 | 8.094 eV |
| ▸ | S48 | A" | 0.006 | 8.116 eV |
| ▸ | S49 | A' | 0.012 | 8.142 eV |
| ▸ | S50 | A" | 0.000 | 8.161 eV |
| ▸ | S51 | A" | 0.000 | 8.166 eV |
| ▸ | S52 | A" | 0.000 | 8.188 eV |
| ▸ | S53 | A' | 0.029 | 8.239 eV |
| ▸ | S54 | A" | 0.001 | 8.249 eV |
| ▸ | S55 | A" | 0.000 | 8.277 eV |
| ▸ | S56 | A" | 0.001 | 8.334 eV |
| ▸ | S57 | A" | 0.000 | 8.353 eV |
| ▸ | S58 | A" | 0.000 | 8.360 eV |
| ▸ | S59 | A' | 0.023 | 8.391 eV |
| ▸ | S60 | A" | 0.000 | 8.405 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20988.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:11:17
Added 2026-09-10 21:22:03
Legacy ID None
System
Full Name 1,2-Dimethyltetracene
Short Name dimethyl-tetracen
PubChem CID 19875332
Formula C20H16
Mass 256.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1674 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix