TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.891 eV |
| ▸ | S2 | A" | 0.027 | 4.017 eV |
| ▸ | S3 | A" | 0.013 | 4.372 eV |
| ▸ | S4 | A' | 0.388 | 4.597 eV |
| ▸ | S5 | A' | 0.041 | 4.801 eV |
| ▸ | S6 | A" | 1.410 | 4.805 eV |
| ▸ | S7 | A" | 0.418 | 5.105 eV |
| ▸ | S8 | A" | 0.742 | 5.322 eV |
| ▸ | S9 | A' | 0.240 | 5.349 eV |
| ▸ | S10 | A' | 0.065 | 5.472 eV |
| ▸ | S11 | A" | 0.005 | 5.535 eV |
| ▸ | S12 | A' | 0.011 | 5.546 eV |
| ▸ | S13 | A' | 0.020 | 5.692 eV |
| ▸ | S14 | A" | 0.013 | 5.701 eV |
| ▸ | S15 | A' | 0.071 | 5.706 eV |
| ▸ | S16 | A" | 0.006 | 5.943 eV |
| ▸ | S17 | A' | 0.006 | 6.059 eV |
| ▸ | S18 | A" | 0.000 | 6.154 eV |
| ▸ | S19 | A' | 0.011 | 6.187 eV |
| ▸ | S20 | A" | 0.000 | 6.220 eV |
| ▸ | S21 | A" | 0.021 | 6.301 eV |
| ▸ | S22 | A" | 0.000 | 6.590 eV |
| ▸ | S23 | A" | 0.001 | 6.634 eV |
| ▸ | S24 | A' | 0.104 | 6.635 eV |
| ▸ | S25 | A' | 0.004 | 6.736 eV |
| ▸ | S26 | A" | 0.311 | 6.755 eV |
| ▸ | S27 | A" | 0.002 | 6.760 eV |
| ▸ | S28 | A' | 0.075 | 6.773 eV |
| ▸ | S29 | A" | 0.584 | 6.822 eV |
| ▸ | S30 | A' | 0.017 | 6.837 eV |
| ▸ | S31 | A' | 0.118 | 6.903 eV |
| ▸ | S32 | A" | 0.034 | 7.016 eV |
| ▸ | S33 | A' | 0.041 | 7.068 eV |
| ▸ | S34 | A' | 0.050 | 7.078 eV |
| ▸ | S35 | A" | 0.004 | 7.084 eV |
| ▸ | S36 | A' | 0.003 | 7.095 eV |
| ▸ | S37 | A" | 0.000 | 7.112 eV |
| ▸ | S38 | A' | 0.057 | 7.134 eV |
| ▸ | S39 | A" | 0.030 | 7.146 eV |
| ▸ | S40 | A" | 0.011 | 7.189 eV |
| ▸ | S41 | A' | 0.011 | 7.240 eV |
| ▸ | S42 | A' | 0.003 | 7.274 eV |
| ▸ | S43 | A' | 0.019 | 7.316 eV |
| ▸ | S44 | A' | 0.261 | 7.354 eV |
| ▸ | S45 | A" | 0.174 | 7.405 eV |
| ▸ | S46 | A" | 0.067 | 7.412 eV |
| ▸ | S47 | A' | 0.140 | 7.426 eV |
| ▸ | S48 | A' | 1.202 | 7.445 eV |
| ▸ | S49 | A" | 0.166 | 7.451 eV |
| ▸ | S50 | A" | 0.007 | 7.520 eV |
| ▸ | S51 | A" | 0.023 | 7.559 eV |
| ▸ | S52 | A' | 0.002 | 7.570 eV |
| ▸ | S53 | A' | 0.043 | 7.585 eV |
| ▸ | S54 | A" | 0.011 | 7.591 eV |
| ▸ | S55 | A" | 0.020 | 7.604 eV |
| ▸ | S56 | A' | 0.029 | 7.642 eV |
| ▸ | S57 | A' | 0.047 | 7.654 eV |
| ▸ | S58 | A" | 0.016 | 7.686 eV |
| ▸ | S59 | A' | 0.233 | 7.708 eV |
| ▸ | S60 | A" | 0.015 | 7.722 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:15:04
Added 2026-09-10 21:00:45
Legacy ID None
System
Full Name Hexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
Short Name benzopicene
PubChem CID 10947438
Formula C26H16
Mass 328.4 u
Point Group Cs
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1587 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix