TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.018 | 3.903 eV |
| ▸ | S2 | B1 | 0.046 | 4.106 eV |
| ▸ | S3 | A1 | 0.138 | 4.232 eV |
| ▸ | S4 | A1 | 0.980 | 4.491 eV |
| ▸ | S5 | B1 | 0.045 | 4.502 eV |
| ▸ | S6 | B1 | 0.004 | 4.673 eV |
| ▸ | S7 | A1 | 1.260 | 4.694 eV |
| ▸ | S8 | B1 | 0.000 | 4.718 eV |
| ▸ | S9 | A1 | 0.082 | 4.844 eV |
| ▸ | S10 | B1 | 0.286 | 4.996 eV |
| ▸ | S11 | B1 | 0.035 | 5.079 eV |
| ▸ | S12 | A1 | 0.564 | 5.088 eV |
| ▸ | S13 | B1 | 0.604 | 5.288 eV |
| ▸ | S14 | B1 | 0.076 | 5.296 eV |
| ▸ | S15 | A1 | 0.003 | 5.346 eV |
| ▸ | S16 | A1 | 0.351 | 5.393 eV |
| ▸ | S17 | B1 | 0.001 | 5.457 eV |
| ▸ | S18 | A1 | 0.150 | 5.475 eV |
| ▸ | S19 | B1 | 0.086 | 5.617 eV |
| ▸ | S20 | A1 | 0.026 | 5.738 eV |
| ▸ | S21 | B1 | 0.499 | 5.770 eV |
| ▸ | S22 | B1 | 0.198 | 5.842 eV |
| ▸ | S23 | A1 | 0.096 | 5.878 eV |
| ▸ | S24 | B1 | 0.016 | 5.942 eV |
| ▸ | S25 | A1 | 0.147 | 6.006 eV |
| ▸ | S26 | A1 | 0.172 | 6.024 eV |
| ▸ | S27 | B1 | 0.004 | 6.085 eV |
| ▸ | S28 | B1 | 0.009 | 6.176 eV |
| ▸ | S29 | A1 | 0.150 | 6.211 eV |
| ▸ | S30 | B1 | 0.052 | 6.281 eV |
| ▸ | S31 | A1 | 0.530 | 6.315 eV |
| ▸ | S32 | B1 | 0.027 | 6.323 eV |
| ▸ | S33 | A1 | 0.005 | 6.475 eV |
| ▸ | S34 | B1 | 0.022 | 6.480 eV |
| ▸ | S35 | A1 | 0.255 | 6.498 eV |
| ▸ | S36 | B1 | 0.106 | 6.548 eV |
| ▸ | S37 | A1 | 0.319 | 6.589 eV |
| ▸ | S38 | B1 | 0.004 | 6.610 eV |
| ▸ | S39 | A1 | 0.001 | 6.646 eV |
| ▸ | S40 | B1 | 0.000 | 6.694 eV |
| ▸ | S41 | B1 | 0.004 | 6.738 eV |
| ▸ | S42 | A1 | 0.059 | 6.761 eV |
| ▸ | S43 | B2 | 0.001 | 6.776 eV |
| ▸ | S44 | A2 | 0.000 | 6.797 eV |
| ▸ | S45 | A1 | 0.023 | 6.809 eV |
| ▸ | S46 | B1 | 0.016 | 6.825 eV |
| ▸ | S47 | A2 | 0.000 | 6.831 eV |
| ▸ | S48 | B2 | 0.001 | 6.891 eV |
| ▸ | S49 | B1 | 0.105 | 6.928 eV |
| ▸ | S50 | A1 | 0.021 | 6.944 eV |
| ▸ | S51 | B2 | 0.002 | 6.965 eV |
| ▸ | S52 | A2 | 0.000 | 6.967 eV |
| ▸ | S53 | A1 | 0.029 | 6.975 eV |
| ▸ | S54 | B1 | 0.315 | 7.012 eV |
| ▸ | S55 | B2 | 0.002 | 7.018 eV |
| ▸ | S56 | B1 | 0.003 | 7.028 eV |
| ▸ | S57 | A2 | 0.000 | 7.064 eV |
| ▸ | S58 | A1 | 0.000 | 7.142 eV |
| ▸ | S59 | B2 | 0.002 | 7.169 eV |
| ▸ | S60 | A2 | 0.000 | 7.170 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37644.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:40:21
Added 2026-09-14 09:15:23
Legacy ID None
System
Full Name Tetrabenzo[a,c,hi,qr]pentacene
Short Name tetrabenzo[a,c,hi,qr]pentacene
PubChem CID 635100
Formula C36H20
Mass 452.6 u
Point Group C2v
Orientation zx
Aliases nonacyclo[18.14.2.0^{2,19}.0^{4,17}.0^{5,10}.0^{11,16}.0^{24,36}.0^{25,30}.0^{31,35}]hexatriaconta-1(34),2(19),3,5,7,9,11,13,15,17,20,22,24(36),25,27,29,31(35),32-octadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2073 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix