TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.156 | 2.542 eV |
| ▸ | S2 | B2 | 0.001 | 3.514 eV |
| ▸ | S3 | B2 | 0.001 | 3.766 eV |
| ▸ | S4 | B2 | 0.000 | 3.942 eV |
| ▸ | S5 | A2 | 0.000 | 4.697 eV |
| ▸ | S6 | B2 | 1.887 | 4.750 eV |
| ▸ | S7 | A2 | 0.000 | 4.763 eV |
| ▸ | S8 | A1 | 0.000 | 4.798 eV |
| ▸ | S9 | A1 | 0.004 | 4.844 eV |
| ▸ | S10 | B2 | 2.978 | 4.920 eV |
| ▸ | S11 | A1 | 0.002 | 4.939 eV |
| ▸ | S12 | B2 | 0.271 | 5.142 eV |
| ▸ | S13 | A1 | 0.000 | 5.456 eV |
| ▸ | S14 | B2 | 0.016 | 5.491 eV |
| ▸ | S15 | B1 | 0.000 | 5.542 eV |
| ▸ | S16 | A1 | 0.037 | 5.751 eV |
| ▸ | S17 | B2 | 0.001 | 5.764 eV |
| ▸ | S18 | B1 | 0.000 | 5.862 eV |
| ▸ | S19 | A1 | 0.014 | 5.935 eV |
| ▸ | S20 | B2 | 0.001 | 6.014 eV |
| ▸ | S21 | A1 | 0.000 | 6.097 eV |
| ▸ | S22 | B1 | 0.000 | 6.126 eV |
| ▸ | S23 | B1 | 0.000 | 6.239 eV |
| ▸ | S24 | A2 | 0.000 | 6.243 eV |
| ▸ | S25 | A1 | 0.083 | 6.278 eV |
| ▸ | S26 | A2 | 0.000 | 6.294 eV |
| ▸ | S27 | A1 | 0.535 | 6.317 eV |
| ▸ | S28 | A1 | 0.146 | 6.390 eV |
| ▸ | S29 | A2 | 0.000 | 6.427 eV |
| ▸ | S30 | B1 | 0.002 | 6.463 eV |
| ▸ | S31 | B1 | 0.002 | 6.490 eV |
| ▸ | S32 | A1 | 0.000 | 6.548 eV |
| ▸ | S33 | A2 | 0.000 | 6.611 eV |
| ▸ | S34 | B1 | 0.004 | 6.633 eV |
| ▸ | S35 | B2 | 0.000 | 6.639 eV |
| ▸ | S36 | B1 | 0.003 | 6.746 eV |
| ▸ | S37 | A1 | 0.083 | 6.754 eV |
| ▸ | S38 | A1 | 0.006 | 6.792 eV |
| ▸ | S39 | B1 | 0.000 | 6.821 eV |
| ▸ | S40 | B1 | 0.001 | 6.835 eV |
| ▸ | S41 | B1 | 0.018 | 6.896 eV |
| ▸ | S42 | B2 | 0.003 | 6.917 eV |
| ▸ | S43 | B1 | 0.007 | 6.956 eV |
| ▸ | S44 | B2 | 0.004 | 6.971 eV |
| ▸ | S45 | A1 | 0.000 | 6.999 eV |
| ▸ | S46 | A1 | 0.000 | 7.069 eV |
| ▸ | S47 | B1 | 0.000 | 7.118 eV |
| ▸ | S48 | B2 | 0.009 | 7.146 eV |
| ▸ | S49 | A2 | 0.000 | 7.164 eV |
| ▸ | S50 | B2 | 0.000 | 7.175 eV |
| ▸ | S51 | A1 | 0.002 | 7.272 eV |
| ▸ | S52 | A1 | 0.059 | 7.292 eV |
| ▸ | S53 | B2 | 0.006 | 7.306 eV |
| ▸ | S54 | B1 | 0.000 | 7.338 eV |
| ▸ | S55 | A1 | 0.001 | 7.340 eV |
| ▸ | S56 | B2 | 0.002 | 7.421 eV |
| ▸ | S57 | A2 | 0.000 | 7.441 eV |
| ▸ | S58 | B2 | 0.015 | 7.451 eV |
| ▸ | S59 | A2 | 0.000 | 7.476 eV |
| ▸ | S60 | A2 | 0.000 | 7.530 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29315.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:36:28
Added 2026-09-14 07:01:52
Legacy ID None
System
Full Name 6-Phenylpentacene
Short Name 6-phenylpentacene
PubChem CID 86091753
Formula C28H18
Mass 354.5 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 1799 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix