TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.139 | 2.534 eV |
| ▸ | S2 | — | 0.002 | 3.511 eV |
| ▸ | S3 | — | 0.001 | 3.579 eV |
| ▸ | S4 | — | 0.008 | 3.708 eV |
| ▸ | S5 | — | 0.009 | 3.725 eV |
| ▸ | S6 | — | 0.033 | 3.930 eV |
| ▸ | S7 | — | 0.028 | 3.946 eV |
| ▸ | S8 | — | 0.058 | 4.027 eV |
| ▸ | S9 | — | 0.012 | 4.085 eV |
| ▸ | S10 | — | 0.010 | 4.148 eV |
| ▸ | S11 | — | 2.143 | 4.764 eV |
| ▸ | S12 | — | 1.286 | 4.791 eV |
| ▸ | S13 | — | 0.595 | 4.837 eV |
| ▸ | S14 | — | 0.263 | 4.888 eV |
| ▸ | S15 | — | 0.954 | 4.941 eV |
| ▸ | S16 | — | 0.023 | 4.962 eV |
| ▸ | S17 | — | 0.043 | 5.106 eV |
| ▸ | S18 | — | 0.120 | 5.208 eV |
| ▸ | S19 | — | 0.947 | 5.241 eV |
| ▸ | S20 | — | 0.073 | 5.309 eV |
| ▸ | S21 | — | 0.081 | 5.327 eV |
| ▸ | S22 | — | 0.243 | 5.407 eV |
| ▸ | S23 | — | 0.024 | 5.427 eV |
| ▸ | S24 | — | 0.011 | 5.438 eV |
| ▸ | S25 | — | 0.311 | 5.547 eV |
| ▸ | S26 | — | 0.023 | 5.555 eV |
| ▸ | S27 | — | 0.009 | 5.623 eV |
| ▸ | S28 | — | 0.014 | 5.650 eV |
| ▸ | S29 | — | 0.002 | 5.677 eV |
| ▸ | S30 | — | 0.010 | 5.720 eV |
| ▸ | S31 | — | 0.020 | 5.737 eV |
| ▸ | S32 | — | 0.027 | 5.781 eV |
| ▸ | S33 | — | 0.062 | 5.860 eV |
| ▸ | S34 | — | 0.005 | 5.873 eV |
| ▸ | S35 | — | 0.003 | 5.892 eV |
| ▸ | S36 | — | 0.000 | 5.950 eV |
| ▸ | S37 | — | 0.028 | 5.975 eV |
| ▸ | S38 | — | 0.000 | 6.039 eV |
| ▸ | S39 | — | 0.060 | 6.078 eV |
| ▸ | S40 | — | 0.028 | 6.109 eV |
| ▸ | S41 | — | 0.012 | 6.130 eV |
| ▸ | S42 | — | 0.017 | 6.168 eV |
| ▸ | S43 | — | 0.034 | 6.196 eV |
| ▸ | S44 | — | 0.003 | 6.214 eV |
| ▸ | S45 | — | 0.003 | 6.261 eV |
| ▸ | S46 | — | 0.001 | 6.276 eV |
| ▸ | S47 | — | 0.029 | 6.303 eV |
| ▸ | S48 | — | 0.042 | 6.320 eV |
| ▸ | S49 | — | 0.119 | 6.335 eV |
| ▸ | S50 | — | 0.528 | 6.388 eV |
| ▸ | S51 | — | 0.113 | 6.397 eV |
| ▸ | S52 | — | 0.508 | 6.412 eV |
| ▸ | S53 | — | 0.017 | 6.458 eV |
| ▸ | S54 | — | 0.002 | 6.463 eV |
| ▸ | S55 | — | 0.048 | 6.529 eV |
| ▸ | S56 | — | 0.009 | 6.552 eV |
| ▸ | S57 | — | 0.008 | 6.616 eV |
| ▸ | S58 | — | 0.031 | 6.643 eV |
| ▸ | S59 | — | 0.013 | 6.661 eV |
| ▸ | S60 | — | 0.007 | 6.673 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41855.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:44:55
Added 2026-09-15 07:21:03
Legacy ID None
System
Full Name 5-Benzo[a]anthracen-1-ylpentacene
Short Name 14-tetraphenylpentacene
PubChem CID 129671502
Formula C40H24
Mass 504.6 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2094 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix