TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.000 | 3.479 eV |
| ▸ | S2 | A2 | 0.000 | 3.687 eV |
| ▸ | S3 | A1 | 0.148 | 3.917 eV |
| ▸ | S4 | B2 | 0.005 | 4.262 eV |
| ▸ | S5 | A1 | 0.052 | 4.627 eV |
| ▸ | S6 | B2 | 0.008 | 4.679 eV |
| ▸ | S7 | A1 | 0.837 | 5.020 eV |
| ▸ | S8 | A2 | 0.000 | 5.226 eV |
| ▸ | S9 | B2 | 0.260 | 5.349 eV |
| ▸ | S10 | B1 | 0.000 | 5.473 eV |
| ▸ | S11 | A1 | 0.817 | 5.689 eV |
| ▸ | S12 | B2 | 0.057 | 5.775 eV |
| ▸ | S13 | A1 | 0.039 | 5.915 eV |
| ▸ | S14 | B2 | 0.067 | 5.987 eV |
| ▸ | S15 | A1 | 0.957 | 6.235 eV |
| ▸ | S16 | B2 | 0.003 | 6.288 eV |
| ▸ | S17 | A2 | 0.000 | 6.431 eV |
| ▸ | S18 | B1 | 0.000 | 6.466 eV |
| ▸ | S19 | A2 | 0.000 | 6.529 eV |
| ▸ | S20 | A1 | 0.087 | 6.585 eV |
| ▸ | S21 | B1 | 0.000 | 6.752 eV |
| ▸ | S22 | B2 | 0.002 | 6.760 eV |
| ▸ | S23 | B2 | 0.042 | 6.816 eV |
| ▸ | S24 | A2 | 0.000 | 6.903 eV |
| ▸ | S25 | B1 | 0.000 | 6.923 eV |
| ▸ | S26 | A1 | 0.279 | 6.927 eV |
| ▸ | S27 | B2 | 0.106 | 6.954 eV |
| ▸ | S28 | A2 | 0.000 | 6.985 eV |
| ▸ | S29 | B1 | 0.001 | 7.049 eV |
| ▸ | S30 | B2 | 0.031 | 7.172 eV |
| ▸ | S31 | A2 | 0.000 | 7.272 eV |
| ▸ | S32 | A1 | 0.089 | 7.320 eV |
| ▸ | S33 | A1 | 0.179 | 7.465 eV |
| ▸ | S34 | B1 | 0.002 | 7.490 eV |
| ▸ | S35 | A2 | 0.000 | 7.503 eV |
| ▸ | S36 | B2 | 0.423 | 7.547 eV |
| ▸ | S37 | A1 | 0.091 | 7.571 eV |
| ▸ | S38 | B1 | 0.000 | 7.709 eV |
| ▸ | S39 | A2 | 0.000 | 7.808 eV |
| ▸ | S40 | A2 | 0.000 | 7.863 eV |
| ▸ | S41 | B2 | 0.005 | 7.870 eV |
| ▸ | S42 | B1 | 0.002 | 7.877 eV |
| ▸ | S43 | B1 | 0.001 | 7.912 eV |
| ▸ | S44 | A1 | 0.057 | 7.959 eV |
| ▸ | S45 | A2 | 0.000 | 7.965 eV |
| ▸ | S46 | B2 | 0.073 | 8.089 eV |
| ▸ | S47 | B1 | 0.000 | 8.162 eV |
| ▸ | S48 | A2 | 0.000 | 8.231 eV |
| ▸ | S49 | A1 | 0.006 | 8.249 eV |
| ▸ | S50 | B1 | 0.004 | 8.340 eV |
| ▸ | S51 | A2 | 0.000 | 8.372 eV |
| ▸ | S52 | B2 | 0.168 | 8.413 eV |
| ▸ | S53 | A2 | 0.000 | 8.418 eV |
| ▸ | S54 | B1 | 0.007 | 8.488 eV |
| ▸ | S55 | B2 | 0.133 | 8.514 eV |
| ▸ | S56 | B1 | 0.002 | 8.527 eV |
| ▸ | S57 | B1 | 0.004 | 8.571 eV |
| ▸ | S58 | A1 | 0.015 | 8.592 eV |
| ▸ | S59 | B2 | 0.034 | 8.605 eV |
| ▸ | S60 | A2 | 0.000 | 8.619 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22911.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:20:03
Added 2026-09-10 21:08:59
Legacy ID None
System
Full Name Tetracene-5,12-dione
Short Name TQ
PubChem CID 14160
Formula C18H10O2
Mass 258.3 u
Point Group C2v
Orientation zy
Aliases
5,1 2-Naphthacenedione
Benz[b]anthracene-5,12-dione
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 |
|---|---|---|---|---|---|---|---|
| 1626 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix