TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.788 eV |
| ▸ | S2 | A' | 0.326 | 3.867 eV |
| ▸ | S3 | A' | 0.226 | 4.026 eV |
| ▸ | S4 | A' | 0.017 | 4.776 eV |
| ▸ | S5 | A' | 0.001 | 4.888 eV |
| ▸ | S6 | A' | 0.403 | 5.161 eV |
| ▸ | S7 | A' | 0.055 | 5.389 eV |
| ▸ | S8 | A' | 0.047 | 5.628 eV |
| ▸ | S9 | A' | 0.309 | 5.766 eV |
| ▸ | S10 | A" | 0.000 | 5.905 eV |
| ▸ | S11 | A' | 0.188 | 5.950 eV |
| ▸ | S12 | A' | 0.645 | 5.997 eV |
| ▸ | S13 | A" | 0.000 | 6.415 eV |
| ▸ | S14 | A' | 0.260 | 6.433 eV |
| ▸ | S15 | A" | 0.000 | 6.547 eV |
| ▸ | S16 | A' | 0.009 | 6.589 eV |
| ▸ | S17 | A' | 0.094 | 6.667 eV |
| ▸ | S18 | A" | 0.000 | 6.679 eV |
| ▸ | S19 | A' | 0.015 | 6.760 eV |
| ▸ | S20 | A' | 0.081 | 6.931 eV |
| ▸ | S21 | A" | 0.000 | 7.012 eV |
| ▸ | S22 | A' | 1.140 | 7.028 eV |
| ▸ | S23 | A" | 0.000 | 7.173 eV |
| ▸ | S24 | A" | 0.000 | 7.330 eV |
| ▸ | S25 | A" | 0.000 | 7.403 eV |
| ▸ | S26 | A' | 0.084 | 7.413 eV |
| ▸ | S27 | A" | 0.000 | 7.466 eV |
| ▸ | S28 | A" | 0.000 | 7.483 eV |
| ▸ | S29 | A' | 1.111 | 7.543 eV |
| ▸ | S30 | A" | 0.000 | 7.586 eV |
| ▸ | S31 | A' | 0.027 | 7.683 eV |
| ▸ | S32 | A" | 0.000 | 7.719 eV |
| ▸ | S33 | A" | 0.000 | 7.736 eV |
| ▸ | S34 | A' | 0.018 | 7.744 eV |
| ▸ | S35 | A' | 0.038 | 7.812 eV |
| ▸ | S36 | A" | 0.001 | 7.845 eV |
| ▸ | S37 | A" | 0.004 | 7.911 eV |
| ▸ | S38 | A' | 0.127 | 7.944 eV |
| ▸ | S39 | A' | 0.270 | 8.035 eV |
| ▸ | S40 | A" | 0.001 | 8.059 eV |
| ▸ | S41 | A" | 0.003 | 8.096 eV |
| ▸ | S42 | A" | 0.000 | 8.133 eV |
| ▸ | S43 | A" | 0.000 | 8.185 eV |
| ▸ | S44 | A' | 0.013 | 8.187 eV |
| ▸ | S45 | A" | 0.000 | 8.264 eV |
| ▸ | S46 | A" | 0.001 | 8.294 eV |
| ▸ | S47 | A' | 0.308 | 8.295 eV |
| ▸ | S48 | A" | 0.009 | 8.312 eV |
| ▸ | S49 | A" | 0.000 | 8.363 eV |
| ▸ | S50 | A' | 0.203 | 8.383 eV |
| ▸ | S51 | A' | 0.055 | 8.392 eV |
| ▸ | S52 | A" | 0.001 | 8.466 eV |
| ▸ | S53 | A' | 0.021 | 8.487 eV |
| ▸ | S54 | A" | 0.001 | 8.504 eV |
| ▸ | S55 | A' | 0.012 | 8.605 eV |
| ▸ | S56 | A" | 0.002 | 8.611 eV |
| ▸ | S57 | A" | 0.000 | 8.619 eV |
| ▸ | S58 | A" | 0.000 | 8.667 eV |
| ▸ | S59 | A" | 0.000 | 8.686 eV |
| ▸ | S60 | A' | 0.020 | 8.769 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19827.06
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:24:28
Added 2026-09-10 19:31:41
Legacy ID None
System
Full Name Pyrene-1-carbaldehyde
Short Name 1-pyrenecarboxaldehyde
PubChem CID 232848
Formula C17H10O
Mass 230.3 u
Point Group Cs
Orientation xy
Aliases
1-Formylpyrene
1-Pyrene carboxaldehyde
1-Pyrenealdehyde
3-Formylpyrene
3-Pyrenealdehyde
Pyren-3-aldehyd
pyrene carboxaldehyde
Pyrene-1-aldehyde
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 |
|---|---|---|---|---|---|---|---|
| 1167 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix