TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.155 | 2.977 eV |
| ▸ | S2 | A' | 0.019 | 3.758 eV |
| ▸ | S3 | A' | 0.016 | 4.257 eV |
| ▸ | S4 | A' | 0.003 | 4.599 eV |
| ▸ | S5 | A' | 0.447 | 5.150 eV |
| ▸ | S6 | A' | 2.852 | 5.244 eV |
| ▸ | S7 | A' | 0.299 | 5.336 eV |
| ▸ | S8 | A' | 0.351 | 5.370 eV |
| ▸ | S9 | A' | 0.015 | 5.655 eV |
| ▸ | S10 | A' | 0.100 | 5.986 eV |
| ▸ | S11 | A" | 0.000 | 6.096 eV |
| ▸ | S12 | A" | 0.000 | 6.153 eV |
| ▸ | S13 | A' | 0.039 | 6.173 eV |
| ▸ | S14 | A' | 0.075 | 6.250 eV |
| ▸ | S15 | A" | 0.000 | 6.284 eV |
| ▸ | S16 | A' | 0.020 | 6.479 eV |
| ▸ | S17 | A" | 0.001 | 6.501 eV |
| ▸ | S18 | A" | 0.000 | 6.584 eV |
| ▸ | S19 | A" | 0.000 | 6.629 eV |
| ▸ | S20 | A' | 0.022 | 6.639 eV |
| ▸ | S21 | A' | 0.370 | 6.731 eV |
| ▸ | S22 | A' | 0.022 | 6.814 eV |
| ▸ | S23 | A" | 0.000 | 6.854 eV |
| ▸ | S24 | A" | 0.001 | 6.952 eV |
| ▸ | S25 | A' | 0.081 | 7.124 eV |
| ▸ | S26 | A' | 0.092 | 7.199 eV |
| ▸ | S27 | A" | 0.000 | 7.201 eV |
| ▸ | S28 | A" | 0.000 | 7.243 eV |
| ▸ | S29 | A" | 0.002 | 7.260 eV |
| ▸ | S30 | A' | 0.010 | 7.305 eV |
| ▸ | S31 | A" | 0.002 | 7.341 eV |
| ▸ | S32 | A' | 0.040 | 7.399 eV |
| ▸ | S33 | A' | 0.013 | 7.559 eV |
| ▸ | S34 | A' | 0.004 | 7.634 eV |
| ▸ | S35 | A" | 0.001 | 7.678 eV |
| ▸ | S36 | A" | 0.001 | 7.691 eV |
| ▸ | S37 | A' | 0.031 | 7.762 eV |
| ▸ | S38 | A' | 0.029 | 7.828 eV |
| ▸ | S39 | A' | 0.066 | 7.866 eV |
| ▸ | S40 | A" | 0.000 | 7.878 eV |
| ▸ | S41 | A" | 0.003 | 7.948 eV |
| ▸ | S42 | A' | 0.029 | 7.953 eV |
| ▸ | S43 | A' | 0.004 | 7.994 eV |
| ▸ | S44 | A" | 0.003 | 8.011 eV |
| ▸ | S45 | A" | 0.002 | 8.040 eV |
| ▸ | S46 | A' | 0.021 | 8.069 eV |
| ▸ | S47 | A" | 0.000 | 8.082 eV |
| ▸ | S48 | A" | 0.014 | 8.116 eV |
| ▸ | S49 | A' | 0.060 | 8.150 eV |
| ▸ | S50 | A" | 0.000 | 8.173 eV |
| ▸ | S51 | A" | 0.004 | 8.185 eV |
| ▸ | S52 | A" | 0.001 | 8.199 eV |
| ▸ | S53 | A" | 0.000 | 8.224 eV |
| ▸ | S54 | A' | 0.121 | 8.239 eV |
| ▸ | S55 | A" | 0.002 | 8.261 eV |
| ▸ | S56 | A" | 0.000 | 8.322 eV |
| ▸ | S57 | A" | 0.000 | 8.344 eV |
| ▸ | S58 | A" | 0.000 | 8.351 eV |
| ▸ | S59 | A" | 0.001 | 8.381 eV |
| ▸ | S60 | A" | 0.001 | 8.445 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21358.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:20:44
Added 2026-09-10 21:40:29
Legacy ID None
System
Full Name Tetracene-5-carbonitrile
Short Name tetracene-5-carbonitrile
PubChem CID 87796681
Formula C19H11N
Mass 253.3 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 |
|---|---|---|---|---|---|---|---|
| 1748 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix