TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.131 | 2.511 eV |
| ▸ | S2 | A' | 0.002 | 3.511 eV |
| ▸ | S3 | A' | 0.030 | 3.529 eV |
| ▸ | S4 | A" | 0.000 | 3.707 eV |
| ▸ | S5 | A' | 0.005 | 3.834 eV |
| ▸ | S6 | A' | 0.045 | 4.348 eV |
| ▸ | S7 | A' | 1.204 | 4.707 eV |
| ▸ | S8 | A' | 0.337 | 4.824 eV |
| ▸ | S9 | A' | 3.491 | 4.888 eV |
| ▸ | S10 | A' | 0.039 | 5.148 eV |
| ▸ | S11 | A" | 0.000 | 5.251 eV |
| ▸ | S12 | A' | 0.105 | 5.397 eV |
| ▸ | S13 | A' | 0.004 | 5.436 eV |
| ▸ | S14 | A' | 0.147 | 5.635 eV |
| ▸ | S15 | A' | 0.058 | 5.661 eV |
| ▸ | S16 | A' | 0.005 | 5.909 eV |
| ▸ | S17 | A" | 0.000 | 5.985 eV |
| ▸ | S18 | A' | 0.055 | 6.044 eV |
| ▸ | S19 | A" | 0.000 | 6.069 eV |
| ▸ | S20 | A' | 0.007 | 6.141 eV |
| ▸ | S21 | A" | 0.000 | 6.203 eV |
| ▸ | S22 | A' | 0.001 | 6.232 eV |
| ▸ | S23 | A' | 0.031 | 6.334 eV |
| ▸ | S24 | A' | 0.110 | 6.371 eV |
| ▸ | S25 | A" | 0.000 | 6.372 eV |
| ▸ | S26 | A" | 0.000 | 6.424 eV |
| ▸ | S27 | A" | 0.000 | 6.537 eV |
| ▸ | S28 | A" | 0.000 | 6.556 eV |
| ▸ | S29 | A' | 0.006 | 6.566 eV |
| ▸ | S30 | A" | 0.000 | 6.716 eV |
| ▸ | S31 | A' | 0.351 | 6.720 eV |
| ▸ | S32 | A' | 0.074 | 6.753 eV |
| ▸ | S33 | A" | 0.000 | 6.757 eV |
| ▸ | S34 | A' | 0.018 | 6.858 eV |
| ▸ | S35 | A' | 0.008 | 6.884 eV |
| ▸ | S36 | A" | 0.000 | 6.894 eV |
| ▸ | S37 | A" | 0.000 | 6.894 eV |
| ▸ | S38 | A' | 0.001 | 7.055 eV |
| ▸ | S39 | A" | 0.000 | 7.078 eV |
| ▸ | S40 | A" | 0.000 | 7.085 eV |
| ▸ | S41 | A' | 0.027 | 7.125 eV |
| ▸ | S42 | A' | 0.038 | 7.149 eV |
| ▸ | S43 | A' | 0.112 | 7.254 eV |
| ▸ | S44 | A" | 0.000 | 7.336 eV |
| ▸ | S45 | A" | 0.000 | 7.378 eV |
| ▸ | S46 | A' | 0.013 | 7.400 eV |
| ▸ | S47 | A' | 0.023 | 7.466 eV |
| ▸ | S48 | A" | 0.000 | 7.513 eV |
| ▸ | S49 | A" | 0.000 | 7.525 eV |
| ▸ | S50 | A' | 0.019 | 7.576 eV |
| ▸ | S51 | A' | 0.013 | 7.595 eV |
| ▸ | S52 | A" | 0.000 | 7.600 eV |
| ▸ | S53 | A' | 0.083 | 7.699 eV |
| ▸ | S54 | A" | 0.000 | 7.714 eV |
| ▸ | S55 | A' | 0.012 | 7.746 eV |
| ▸ | S56 | A" | 0.001 | 7.855 eV |
| ▸ | S57 | A' | 0.002 | 7.859 eV |
| ▸ | S58 | A" | 0.001 | 7.889 eV |
| ▸ | S59 | A" | 0.001 | 7.907 eV |
| ▸ | S60 | A' | 0.026 | 7.929 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26112.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:04:35
Added 2026-09-10 21:35:20
Legacy ID None
System
Full Name Pentacene-1-carbaldehyde
Short Name pentacal
PubChem CID 23130124
Formula C23H14O
Mass 306.4 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 |
|---|---|---|---|---|---|---|---|
| 1726 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix