TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.102 | 2.722 eV |
| ▸ | S2 | A' | 0.007 | 3.480 eV |
| ▸ | S3 | A' | 0.021 | 3.879 eV |
| ▸ | S4 | A' | 0.000 | 4.100 eV |
| ▸ | S5 | A' | 0.423 | 4.389 eV |
| ▸ | S6 | A' | 3.026 | 4.456 eV |
| ▸ | S7 | A' | 0.665 | 4.859 eV |
| ▸ | S8 | A' | 0.136 | 4.968 eV |
| ▸ | S9 | A' | 0.291 | 5.135 eV |
| ▸ | S10 | A' | 0.741 | 5.357 eV |
| ▸ | S11 | A' | 0.109 | 5.387 eV |
| ▸ | S12 | A' | 0.015 | 5.467 eV |
| ▸ | S13 | A' | 0.101 | 5.479 eV |
| ▸ | S14 | A' | 0.007 | 5.701 eV |
| ▸ | S15 | A' | 0.098 | 5.779 eV |
| ▸ | S16 | A' | 0.115 | 5.930 eV |
| ▸ | S17 | A" | 0.000 | 6.030 eV |
| ▸ | S18 | A" | 0.000 | 6.079 eV |
| ▸ | S19 | A' | 0.105 | 6.086 eV |
| ▸ | S20 | A' | 0.005 | 6.172 eV |
| ▸ | S21 | A' | 0.267 | 6.271 eV |
| ▸ | S22 | A" | 0.000 | 6.320 eV |
| ▸ | S23 | A' | 0.261 | 6.353 eV |
| ▸ | S24 | A" | 0.000 | 6.378 eV |
| ▸ | S25 | A" | 0.000 | 6.425 eV |
| ▸ | S26 | A' | 0.040 | 6.427 eV |
| ▸ | S27 | A' | 0.004 | 6.493 eV |
| ▸ | S28 | A" | 0.000 | 6.530 eV |
| ▸ | S29 | A" | 0.000 | 6.546 eV |
| ▸ | S30 | A' | 0.023 | 6.588 eV |
| ▸ | S31 | A' | 0.070 | 6.742 eV |
| ▸ | S32 | A" | 0.001 | 6.804 eV |
| ▸ | S33 | A" | 0.000 | 6.829 eV |
| ▸ | S34 | A' | 0.006 | 6.853 eV |
| ▸ | S35 | A' | 0.017 | 6.874 eV |
| ▸ | S36 | A' | 0.005 | 6.919 eV |
| ▸ | S37 | A" | 0.000 | 6.971 eV |
| ▸ | S38 | A' | 0.005 | 6.980 eV |
| ▸ | S39 | A' | 0.028 | 7.018 eV |
| ▸ | S40 | A" | 0.000 | 7.054 eV |
| ▸ | S41 | A' | 0.023 | 7.094 eV |
| ▸ | S42 | A" | 0.001 | 7.182 eV |
| ▸ | S43 | A' | 0.089 | 7.200 eV |
| ▸ | S44 | A' | 0.033 | 7.255 eV |
| ▸ | S45 | A" | 0.000 | 7.339 eV |
| ▸ | S46 | A' | 0.042 | 7.347 eV |
| ▸ | S47 | A' | 0.116 | 7.364 eV |
| ▸ | S48 | A" | 0.000 | 7.407 eV |
| ▸ | S49 | A' | 0.025 | 7.438 eV |
| ▸ | S50 | A" | 0.000 | 7.464 eV |
| ▸ | S51 | A" | 0.000 | 7.491 eV |
| ▸ | S52 | A' | 0.013 | 7.516 eV |
| ▸ | S53 | A" | 0.001 | 7.530 eV |
| ▸ | S54 | A" | 0.001 | 7.599 eV |
| ▸ | S55 | A' | 0.167 | 7.602 eV |
| ▸ | S56 | A" | 0.001 | 7.607 eV |
| ▸ | S57 | A" | 0.000 | 7.616 eV |
| ▸ | S58 | A' | 0.015 | 7.660 eV |
| ▸ | S59 | A' | 0.206 | 7.694 eV |
| ▸ | S60 | A" | 0.000 | 7.738 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.42
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:48:02
Added 2026-09-10 20:57:38
Legacy ID None
System
Full Name Benzo[a]pentacene
Short Name benzo(a)pentacene
PubChem CID 67482
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[12.12.0.0^{3,12}.0^{4,9}.0^{16,25}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
Isohexaphene
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 |
|---|---|---|---|---|---|---|---|
| 1574 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix