TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.161 | 2.891 eV |
| ▸ | S2 | — | 0.001 | 3.505 eV |
| ▸ | S3 | — | 0.037 | 3.716 eV |
| ▸ | S4 | — | 0.029 | 4.161 eV |
| ▸ | S5 | — | 0.031 | 4.413 eV |
| ▸ | S6 | — | 0.046 | 4.803 eV |
| ▸ | S7 | — | 2.211 | 5.101 eV |
| ▸ | S8 | — | 0.118 | 5.149 eV |
| ▸ | S9 | — | 0.451 | 5.281 eV |
| ▸ | S10 | — | 0.394 | 5.352 eV |
| ▸ | S11 | — | 0.024 | 5.704 eV |
| ▸ | S12 | — | 0.341 | 5.950 eV |
| ▸ | S13 | — | 0.424 | 6.016 eV |
| ▸ | S14 | — | 0.026 | 6.136 eV |
| ▸ | S15 | — | 0.001 | 6.204 eV |
| ▸ | S16 | — | 0.001 | 6.224 eV |
| ▸ | S17 | — | 0.008 | 6.261 eV |
| ▸ | S18 | — | 0.039 | 6.309 eV |
| ▸ | S19 | — | 0.077 | 6.368 eV |
| ▸ | S20 | — | 0.003 | 6.467 eV |
| ▸ | S21 | — | 0.004 | 6.543 eV |
| ▸ | S22 | — | 0.028 | 6.564 eV |
| ▸ | S23 | — | 0.026 | 6.714 eV |
| ▸ | S24 | — | 0.087 | 6.776 eV |
| ▸ | S25 | — | 0.006 | 6.800 eV |
| ▸ | S26 | — | 0.064 | 6.810 eV |
| ▸ | S27 | — | 0.013 | 6.895 eV |
| ▸ | S28 | — | 0.293 | 6.965 eV |
| ▸ | S29 | — | 0.004 | 7.144 eV |
| ▸ | S30 | — | 0.001 | 7.154 eV |
| ▸ | S31 | — | 0.000 | 7.175 eV |
| ▸ | S32 | — | 0.001 | 7.232 eV |
| ▸ | S33 | — | 0.033 | 7.335 eV |
| ▸ | S34 | — | 0.001 | 7.370 eV |
| ▸ | S35 | — | 0.007 | 7.477 eV |
| ▸ | S36 | — | 0.001 | 7.529 eV |
| ▸ | S37 | — | 0.115 | 7.606 eV |
| ▸ | S38 | — | 0.000 | 7.709 eV |
| ▸ | S39 | — | 0.103 | 7.752 eV |
| ▸ | S40 | — | 0.006 | 7.803 eV |
| ▸ | S41 | — | 0.044 | 7.813 eV |
| ▸ | S42 | — | 0.008 | 7.834 eV |
| ▸ | S43 | — | 0.012 | 7.846 eV |
| ▸ | S44 | — | 0.002 | 7.891 eV |
| ▸ | S45 | — | 0.081 | 7.916 eV |
| ▸ | S46 | — | 0.098 | 7.972 eV |
| ▸ | S47 | — | 0.038 | 8.027 eV |
| ▸ | S48 | — | 0.023 | 8.047 eV |
| ▸ | S49 | — | 0.006 | 8.069 eV |
| ▸ | S50 | — | 0.001 | 8.094 eV |
| ▸ | S51 | — | 0.006 | 8.111 eV |
| ▸ | S52 | — | 0.005 | 8.131 eV |
| ▸ | S53 | — | 0.003 | 8.145 eV |
| ▸ | S54 | — | 0.016 | 8.160 eV |
| ▸ | S55 | — | 0.002 | 8.173 eV |
| ▸ | S56 | — | 0.024 | 8.198 eV |
| ▸ | S57 | — | 0.002 | 8.218 eV |
| ▸ | S58 | — | 0.018 | 8.253 eV |
| ▸ | S59 | — | 0.070 | 8.291 eV |
| ▸ | S60 | — | 0.024 | 8.341 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21932.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:05:36
Added 2026-09-10 20:07:39
Legacy ID None
System
Full Name Tetracene-5-carbaldehyde
Short Name 5-naphthacenecarboxaldehyde
PubChem CID 11149531
Formula C19H12O
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 |
|---|---|---|---|---|---|---|---|
| 1366 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix