TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.141 | 2.982 eV |
| ▸ | S2 | A" | 0.000 | 3.724 eV |
| ▸ | S3 | A' | 0.013 | 3.767 eV |
| ▸ | S4 | A' | 0.018 | 3.982 eV |
| ▸ | S5 | A' | 0.012 | 4.467 eV |
| ▸ | S6 | A' | 0.069 | 4.977 eV |
| ▸ | S7 | A' | 1.239 | 5.057 eV |
| ▸ | S8 | A' | 2.392 | 5.319 eV |
| ▸ | S9 | A" | 0.000 | 5.436 eV |
| ▸ | S10 | A' | 0.195 | 5.501 eV |
| ▸ | S11 | A' | 0.052 | 5.621 eV |
| ▸ | S12 | A' | 0.143 | 5.912 eV |
| ▸ | S13 | A' | 0.187 | 5.947 eV |
| ▸ | S14 | A" | 0.000 | 6.255 eV |
| ▸ | S15 | A' | 0.166 | 6.272 eV |
| ▸ | S16 | A' | 0.019 | 6.360 eV |
| ▸ | S17 | A" | 0.000 | 6.371 eV |
| ▸ | S18 | A" | 0.000 | 6.372 eV |
| ▸ | S19 | A' | 0.170 | 6.389 eV |
| ▸ | S20 | A' | 0.001 | 6.601 eV |
| ▸ | S21 | A" | 0.000 | 6.634 eV |
| ▸ | S22 | A" | 0.000 | 6.666 eV |
| ▸ | S23 | A' | 0.015 | 6.734 eV |
| ▸ | S24 | A" | 0.000 | 6.821 eV |
| ▸ | S25 | A" | 0.000 | 6.827 eV |
| ▸ | S26 | A' | 0.026 | 6.837 eV |
| ▸ | S27 | A' | 0.003 | 6.955 eV |
| ▸ | S28 | A" | 0.000 | 6.973 eV |
| ▸ | S29 | A" | 0.000 | 7.036 eV |
| ▸ | S30 | A" | 0.000 | 7.158 eV |
| ▸ | S31 | A' | 0.038 | 7.203 eV |
| ▸ | S32 | A' | 0.217 | 7.311 eV |
| ▸ | S33 | A' | 0.083 | 7.336 eV |
| ▸ | S34 | A" | 0.000 | 7.421 eV |
| ▸ | S35 | A' | 0.232 | 7.467 eV |
| ▸ | S36 | A" | 0.000 | 7.499 eV |
| ▸ | S37 | A" | 0.000 | 7.594 eV |
| ▸ | S38 | A' | 0.018 | 7.605 eV |
| ▸ | S39 | A" | 0.000 | 7.669 eV |
| ▸ | S40 | A' | 0.004 | 7.744 eV |
| ▸ | S41 | A' | 0.003 | 7.809 eV |
| ▸ | S42 | A' | 0.043 | 7.856 eV |
| ▸ | S43 | A" | 0.000 | 7.893 eV |
| ▸ | S44 | A" | 0.003 | 7.912 eV |
| ▸ | S45 | A" | 0.004 | 7.960 eV |
| ▸ | S46 | A" | 0.006 | 7.997 eV |
| ▸ | S47 | A' | 0.008 | 8.025 eV |
| ▸ | S48 | A" | 0.004 | 8.112 eV |
| ▸ | S49 | A" | 0.000 | 8.118 eV |
| ▸ | S50 | A' | 0.000 | 8.130 eV |
| ▸ | S51 | A" | 0.003 | 8.139 eV |
| ▸ | S52 | A" | 0.000 | 8.149 eV |
| ▸ | S53 | A" | 0.003 | 8.202 eV |
| ▸ | S54 | A' | 0.009 | 8.227 eV |
| ▸ | S55 | A" | 0.000 | 8.257 eV |
| ▸ | S56 | A' | 0.025 | 8.271 eV |
| ▸ | S57 | A" | 0.001 | 8.292 eV |
| ▸ | S58 | A' | 0.084 | 8.344 eV |
| ▸ | S59 | A" | 0.001 | 8.352 eV |
| ▸ | S60 | A" | 0.000 | 8.383 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21932.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:01:15
Added 2026-09-10 21:40:17
Legacy ID None
System
Full Name Tetracene-1-carbaldehyde
Short Name tetracal
PubChem CID 23130118
Formula C19H12O
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 |
|---|---|---|---|---|---|---|---|
| 1747 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix