TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.033 | 3.006 eV |
| ▸ | S2 | B3u | 0.048 | 3.494 eV |
| ▸ | S3 | B1g | 0.000 | 4.059 eV |
| ▸ | S4 | B3u | 4.582 | 4.212 eV |
| ▸ | S5 | B1g | 0.000 | 4.306 eV |
| ▸ | S6 | B2u | 0.016 | 4.310 eV |
| ▸ | S7 | B1g | 0.000 | 4.419 eV |
| ▸ | S8 | Ag | 0.000 | 4.467 eV |
| ▸ | S9 | B2u | 0.130 | 4.522 eV |
| ▸ | S10 | B3u | 0.048 | 4.781 eV |
| ▸ | S11 | B1g | 0.000 | 4.816 eV |
| ▸ | S12 | Ag | 0.000 | 4.952 eV |
| ▸ | S13 | B2u | 0.181 | 5.051 eV |
| ▸ | S14 | Ag | 0.000 | 5.217 eV |
| ▸ | S15 | B2u | 0.029 | 5.264 eV |
| ▸ | S16 | B1g | 0.000 | 5.302 eV |
| ▸ | S17 | Ag | 0.000 | 5.418 eV |
| ▸ | S18 | B2u | 0.140 | 5.426 eV |
| ▸ | S19 | B2u | 1.035 | 5.623 eV |
| ▸ | S20 | B3u | 0.392 | 5.661 eV |
| ▸ | S21 | B1g | 0.000 | 5.706 eV |
| ▸ | S22 | B2u | 0.123 | 5.718 eV |
| ▸ | S23 | Ag | 0.000 | 5.787 eV |
| ▸ | S24 | B1g | 0.000 | 5.794 eV |
| ▸ | S25 | Ag | 0.000 | 5.883 eV |
| ▸ | S26 | B3u | 0.022 | 5.901 eV |
| ▸ | S27 | B1g | 0.000 | 6.042 eV |
| ▸ | S28 | B2u | 0.002 | 6.110 eV |
| ▸ | S29 | B1u | 0.000 | 6.134 eV |
| ▸ | S30 | B3u | 0.243 | 6.142 eV |
| ▸ | S31 | B1g | 0.000 | 6.170 eV |
| ▸ | S32 | B1u | 0.000 | 6.179 eV |
| ▸ | S33 | B3u | 0.389 | 6.182 eV |
| ▸ | S34 | B2u | 0.611 | 6.204 eV |
| ▸ | S35 | Ag | 0.000 | 6.249 eV |
| ▸ | S36 | B3u | 0.139 | 6.359 eV |
| ▸ | S37 | B1g | 0.000 | 6.374 eV |
| ▸ | S38 | B1g | 0.000 | 6.411 eV |
| ▸ | S39 | Au | 0.000 | 6.449 eV |
| ▸ | S40 | B3g | 0.000 | 6.460 eV |
| ▸ | S41 | B2u | 0.005 | 6.468 eV |
| ▸ | S42 | B2g | 0.000 | 6.479 eV |
| ▸ | S43 | B3u | 0.098 | 6.479 eV |
| ▸ | S44 | B2u | 0.216 | 6.585 eV |
| ▸ | S45 | Ag | 0.000 | 6.592 eV |
| ▸ | S46 | B3u | 0.000 | 6.640 eV |
| ▸ | S47 | Ag | 0.000 | 6.675 eV |
| ▸ | S48 | B2g | 0.000 | 6.723 eV |
| ▸ | S49 | B3u | 0.363 | 6.748 eV |
| ▸ | S50 | B1g | 0.000 | 6.762 eV |
| ▸ | S51 | B2u | 0.241 | 6.788 eV |
| ▸ | S52 | Au | 0.000 | 6.795 eV |
| ▸ | S53 | B2u | 0.061 | 6.827 eV |
| ▸ | S54 | Ag | 0.000 | 6.831 eV |
| ▸ | S55 | B3u | 0.059 | 6.852 eV |
| ▸ | S56 | B3u | 0.005 | 6.889 eV |
| ▸ | S57 | B1g | 0.000 | 6.930 eV |
| ▸ | S58 | B2u | 0.168 | 6.973 eV |
| ▸ | S59 | B3u | 0.008 | 7.019 eV |
| ▸ | S60 | Ag | 0.000 | 7.027 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39750.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:30:34
Added 2026-09-15 11:38:42
Legacy ID None
System
Full Name Tetrabenz[a,c,l,n]pentacene
Short Name tetrabenzo(a,c,l,o)pentacene
PubChem CID 136039
Formula C38H22
Mass 478.6 u
Point Group D2h
Orientation xy
Aliases
nonacyclo[20.16.0.0^{3,20}.0^{5,18}.0^{6,11}.0^{12,17}.0^{24,37}.0^{25,30}.0^{31,36}]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(37),25,27,29,31,33,35-nonadecaene
Tetrabenzo[a,c,l,n]pentacene
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 |
|---|---|---|---|---|---|---|---|
| 2371 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix