TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.158 | 2.233 eV |
| ▸ | S2 | A" | 0.009 | 3.125 eV |
| ▸ | S3 | A' | 0.022 | 3.269 eV |
| ▸ | S4 | A' | 0.112 | 3.406 eV |
| ▸ | S5 | A" | 0.000 | 3.597 eV |
| ▸ | S6 | A" | 0.001 | 3.853 eV |
| ▸ | S7 | A" | 0.000 | 4.196 eV |
| ▸ | S8 | A' | 0.012 | 4.480 eV |
| ▸ | S9 | A" | 0.027 | 4.508 eV |
| ▸ | S10 | A' | 3.470 | 4.679 eV |
| ▸ | S11 | A' | 0.027 | 4.837 eV |
| ▸ | S12 | A' | 0.162 | 4.857 eV |
| ▸ | S13 | A" | 0.001 | 5.080 eV |
| ▸ | S14 | A" | 0.000 | 5.127 eV |
| ▸ | S15 | A" | 0.071 | 5.232 eV |
| ▸ | S16 | A" | 0.028 | 5.481 eV |
| ▸ | S17 | A' | 0.299 | 5.491 eV |
| ▸ | S18 | A" | 0.082 | 5.604 eV |
| ▸ | S19 | A' | 0.639 | 5.607 eV |
| ▸ | S20 | A" | 0.006 | 5.751 eV |
| ▸ | S21 | A" | 0.001 | 5.817 eV |
| ▸ | S22 | A' | 0.012 | 5.828 eV |
| ▸ | S23 | A" | 0.002 | 5.860 eV |
| ▸ | S24 | A' | 0.258 | 6.019 eV |
| ▸ | S25 | A' | 0.005 | 6.179 eV |
| ▸ | S26 | A' | 0.008 | 6.206 eV |
| ▸ | S27 | A' | 0.000 | 6.230 eV |
| ▸ | S28 | A" | 0.074 | 6.348 eV |
| ▸ | S29 | A' | 0.002 | 6.381 eV |
| ▸ | S30 | A" | 0.161 | 6.404 eV |
| ▸ | S31 | A" | 0.015 | 6.446 eV |
| ▸ | S32 | A" | 0.359 | 6.570 eV |
| ▸ | S33 | A' | 0.005 | 6.578 eV |
| ▸ | S34 | A" | 0.001 | 6.600 eV |
| ▸ | S35 | A' | 0.001 | 6.658 eV |
| ▸ | S36 | A" | 0.000 | 6.716 eV |
| ▸ | S37 | A' | 0.001 | 6.719 eV |
| ▸ | S38 | A" | 0.000 | 6.729 eV |
| ▸ | S39 | A' | 0.027 | 6.732 eV |
| ▸ | S40 | A" | 0.011 | 6.753 eV |
| ▸ | S41 | A' | 0.004 | 6.806 eV |
| ▸ | S42 | A" | 0.000 | 6.846 eV |
| ▸ | S43 | A" | 0.003 | 6.883 eV |
| ▸ | S44 | A" | 0.009 | 6.977 eV |
| ▸ | S45 | A' | 0.001 | 7.013 eV |
| ▸ | S46 | A' | 0.008 | 7.100 eV |
| ▸ | S47 | A" | 0.001 | 7.100 eV |
| ▸ | S48 | A' | 0.004 | 7.143 eV |
| ▸ | S49 | A" | 0.002 | 7.161 eV |
| ▸ | S50 | A' | 0.008 | 7.232 eV |
| ▸ | S51 | A' | 0.011 | 7.234 eV |
| ▸ | S52 | A" | 0.014 | 7.285 eV |
| ▸ | S53 | A' | 0.025 | 7.310 eV |
| ▸ | S54 | A" | 0.008 | 7.339 eV |
| ▸ | S55 | A' | 0.002 | 7.353 eV |
| ▸ | S56 | A' | 0.007 | 7.382 eV |
| ▸ | S57 | A" | 0.013 | 7.407 eV |
| ▸ | S58 | A" | 0.011 | 7.465 eV |
| ▸ | S59 | A' | 0.015 | 7.512 eV |
| ▸ | S60 | A" | 0.022 | 7.561 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29196.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:58:02
Added 2026-09-10 21:35:59
Legacy ID None
System
Full Name Pentacene-6,13-dicarbaldehyde
Short Name pentacene-6,13-dicarbaldehyde
PubChem CID 88529645
Formula C24H14O2
Mass 334.4 u
Point Group Cs
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1728 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix