TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.687 | 3.212 eV |
| ▸ | S2 | A" | 0.000 | 3.743 eV |
| ▸ | S3 | A' | 0.005 | 3.999 eV |
| ▸ | S4 | A' | 0.005 | 4.201 eV |
| ▸ | S5 | A' | 0.021 | 4.352 eV |
| ▸ | S6 | A' | 0.018 | 4.604 eV |
| ▸ | S7 | A' | 0.009 | 4.963 eV |
| ▸ | S8 | A' | 0.022 | 4.982 eV |
| ▸ | S9 | A' | 0.015 | 5.105 eV |
| ▸ | S10 | A' | 0.339 | 5.637 eV |
| ▸ | S11 | A' | 0.207 | 5.702 eV |
| ▸ | S12 | A" | 0.000 | 5.706 eV |
| ▸ | S13 | A' | 0.076 | 5.804 eV |
| ▸ | S14 | A' | 0.106 | 6.053 eV |
| ▸ | S15 | A" | 0.000 | 6.133 eV |
| ▸ | S16 | A' | 0.054 | 6.162 eV |
| ▸ | S17 | A" | 0.000 | 6.296 eV |
| ▸ | S18 | A' | 0.353 | 6.327 eV |
| ▸ | S19 | A' | 0.004 | 6.377 eV |
| ▸ | S20 | A' | 0.933 | 6.495 eV |
| ▸ | S21 | A" | 0.000 | 6.539 eV |
| ▸ | S22 | A" | 0.000 | 6.614 eV |
| ▸ | S23 | A' | 0.122 | 6.617 eV |
| ▸ | S24 | A' | 0.119 | 6.687 eV |
| ▸ | S25 | A' | 0.053 | 6.728 eV |
| ▸ | S26 | A' | 0.426 | 6.765 eV |
| ▸ | S27 | A" | 0.000 | 6.820 eV |
| ▸ | S28 | A" | 0.000 | 6.917 eV |
| ▸ | S29 | A' | 0.098 | 6.975 eV |
| ▸ | S30 | A" | 0.001 | 7.075 eV |
| ▸ | S31 | A' | 0.300 | 7.102 eV |
| ▸ | S32 | A' | 0.191 | 7.146 eV |
| ▸ | S33 | A' | 0.177 | 7.175 eV |
| ▸ | S34 | A' | 0.689 | 7.216 eV |
| ▸ | S35 | A" | 0.000 | 7.229 eV |
| ▸ | S36 | A' | 0.151 | 7.235 eV |
| ▸ | S37 | A" | 0.001 | 7.245 eV |
| ▸ | S38 | A' | 0.006 | 7.361 eV |
| ▸ | S39 | A" | 0.001 | 7.393 eV |
| ▸ | S40 | A' | 0.600 | 7.456 eV |
| ▸ | S41 | A" | 0.000 | 7.490 eV |
| ▸ | S42 | A' | 0.119 | 7.572 eV |
| ▸ | S43 | A" | 0.001 | 7.611 eV |
| ▸ | S44 | A" | 0.001 | 7.651 eV |
| ▸ | S45 | A" | 0.001 | 7.654 eV |
| ▸ | S46 | A" | 0.000 | 7.667 eV |
| ▸ | S47 | A' | 0.558 | 7.716 eV |
| ▸ | S48 | A" | 0.001 | 7.756 eV |
| ▸ | S49 | A" | 0.000 | 7.775 eV |
| ▸ | S50 | A' | 0.239 | 7.778 eV |
| ▸ | S51 | A" | 0.000 | 7.817 eV |
| ▸ | S52 | A' | 0.081 | 7.851 eV |
| ▸ | S53 | A" | 0.000 | 7.864 eV |
| ▸ | S54 | A" | 0.000 | 8.012 eV |
| ▸ | S55 | A' | 0.104 | 8.027 eV |
| ▸ | S56 | A" | 0.000 | 8.036 eV |
| ▸ | S57 | A" | 0.001 | 8.039 eV |
| ▸ | S58 | A' | 0.084 | 8.052 eV |
| ▸ | S59 | A" | 0.001 | 8.101 eV |
| ▸ | S60 | A" | 0.003 | 8.125 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24007.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:53:11
Added 2026-09-10 20:00:06
Legacy ID None
System
Full Name Perylene-3-carbaldehyde
Short Name 3-perylenecarboxaldehyde
PubChem CID 3698916
Formula C21H12O
Mass 280.3 u
Point Group Cs
Orientation xy
Aliases 3-FORMYLPERYLENE
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 |
|---|---|---|---|---|---|---|---|
| 1323 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix