TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.260 | 2.564 eV |
| ▸ | S2 | A | 0.001 | 2.572 eV |
| ▸ | S3 | B | 0.011 | 3.069 eV |
| ▸ | S4 | A | 0.001 | 3.071 eV |
| ▸ | S5 | B | 0.002 | 3.531 eV |
| ▸ | S6 | A | 0.004 | 3.539 eV |
| ▸ | S7 | B | 0.059 | 3.741 eV |
| ▸ | S8 | A | 0.005 | 3.797 eV |
| ▸ | S9 | A | 0.002 | 3.946 eV |
| ▸ | S10 | B | 0.006 | 3.949 eV |
| ▸ | S11 | B | 0.707 | 4.443 eV |
| ▸ | S12 | A | 0.001 | 4.473 eV |
| ▸ | S13 | B | 2.991 | 4.610 eV |
| ▸ | S14 | A | 0.015 | 4.770 eV |
| ▸ | S15 | B | 0.053 | 4.774 eV |
| ▸ | S16 | B | 0.035 | 4.805 eV |
| ▸ | S17 | A | 0.004 | 4.813 eV |
| ▸ | S18 | B | 0.174 | 4.868 eV |
| ▸ | S19 | A | 0.073 | 4.877 eV |
| ▸ | S20 | B | 0.043 | 4.934 eV |
| ▸ | S21 | A | 0.585 | 4.962 eV |
| ▸ | S22 | A | 1.153 | 5.000 eV |
| ▸ | S23 | B | 0.029 | 5.008 eV |
| ▸ | S24 | A | 0.502 | 5.019 eV |
| ▸ | S25 | A | 3.840 | 5.091 eV |
| ▸ | S26 | B | 0.271 | 5.096 eV |
| ▸ | S27 | B | 0.000 | 5.404 eV |
| ▸ | S28 | A | 0.001 | 5.406 eV |
| ▸ | S29 | B | 0.009 | 5.461 eV |
| ▸ | S30 | A | 0.003 | 5.470 eV |
| ▸ | S31 | B | 0.032 | 5.689 eV |
| ▸ | S32 | A | 0.003 | 5.713 eV |
| ▸ | S33 | A | 0.001 | 5.746 eV |
| ▸ | S34 | B | 0.012 | 5.756 eV |
| ▸ | S35 | A | 0.001 | 5.758 eV |
| ▸ | S36 | B | 0.015 | 5.760 eV |
| ▸ | S37 | B | 0.007 | 5.918 eV |
| ▸ | S38 | A | 0.000 | 5.931 eV |
| ▸ | S39 | B | 0.004 | 5.943 eV |
| ▸ | S40 | A | 0.000 | 5.952 eV |
| ▸ | S41 | B | 0.000 | 5.962 eV |
| ▸ | S42 | A | 0.003 | 5.963 eV |
| ▸ | S43 | A | 0.001 | 6.009 eV |
| ▸ | S44 | B | 0.002 | 6.022 eV |
| ▸ | S45 | B | 0.001 | 6.060 eV |
| ▸ | S46 | A | 0.000 | 6.068 eV |
| ▸ | S47 | B | 0.000 | 6.127 eV |
| ▸ | S48 | A | 0.000 | 6.131 eV |
| ▸ | S49 | B | 0.000 | 6.225 eV |
| ▸ | S50 | A | 0.000 | 6.236 eV |
| ▸ | S51 | B | 0.005 | 6.277 eV |
| ▸ | S52 | A | 0.000 | 6.277 eV |
| ▸ | S53 | B | 0.042 | 6.284 eV |
| ▸ | S54 | A | 0.003 | 6.300 eV |
| ▸ | S55 | B | 0.000 | 6.336 eV |
| ▸ | S56 | B | 0.007 | 6.362 eV |
| ▸ | S57 | A | 0.000 | 6.370 eV |
| ▸ | S58 | A | 0.001 | 6.376 eV |
| ▸ | S59 | B | 0.776 | 6.391 eV |
| ▸ | S60 | A | 0.007 | 6.418 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46035.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:30:24
Added 2026-09-15 08:43:55
Legacy ID None
System
Full Name 1-Pentacen-1-ylpentacene
Short Name bipentacene
PubChem CID 58813491
Formula C44H26
Mass 554.7 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2185 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix