TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bg | 0.000 | 3.464 eV |
| ▸ | S2 | Au | 0.740 | 3.469 eV |
| ▸ | S3 | Bu | 0.001 | 3.743 eV |
| ▸ | S4 | Bg | 0.000 | 4.034 eV |
| ▸ | S5 | Ag | 0.000 | 4.234 eV |
| ▸ | S6 | Au | 0.394 | 4.239 eV |
| ▸ | S7 | Bu | 1.395 | 4.606 eV |
| ▸ | S8 | Au | 0.034 | 4.657 eV |
| ▸ | S9 | Bg | 0.000 | 4.668 eV |
| ▸ | S10 | Ag | 0.000 | 4.677 eV |
| ▸ | S11 | Bg | 0.000 | 4.864 eV |
| ▸ | S12 | Ag | 0.000 | 4.996 eV |
| ▸ | S13 | Au | 0.430 | 5.207 eV |
| ▸ | S14 | Bu | 0.002 | 5.246 eV |
| ▸ | S15 | Au | 0.073 | 5.261 eV |
| ▸ | S16 | Ag | 0.000 | 5.267 eV |
| ▸ | S17 | Bg | 0.000 | 5.327 eV |
| ▸ | S18 | Bu | 0.322 | 5.338 eV |
| ▸ | S19 | Ag | 0.000 | 5.357 eV |
| ▸ | S20 | Bg | 0.000 | 5.484 eV |
| ▸ | S21 | Bu | 0.000 | 5.511 eV |
| ▸ | S22 | Ag | 0.000 | 5.532 eV |
| ▸ | S23 | Au | 2.724 | 5.566 eV |
| ▸ | S24 | Bg | 0.000 | 5.723 eV |
| ▸ | S25 | Au | 0.074 | 5.731 eV |
| ▸ | S26 | Bu | 0.541 | 5.737 eV |
| ▸ | S27 | Ag | 0.000 | 5.774 eV |
| ▸ | S28 | Bu | 0.002 | 5.774 eV |
| ▸ | S29 | Bg | 0.000 | 5.976 eV |
| ▸ | S30 | Bg | 0.000 | 6.077 eV |
| ▸ | S31 | Au | 0.083 | 6.241 eV |
| ▸ | S32 | Bu | 0.002 | 6.257 eV |
| ▸ | S33 | Ag | 0.000 | 6.292 eV |
| ▸ | S34 | Au | 0.022 | 6.404 eV |
| ▸ | S35 | Ag | 0.000 | 6.422 eV |
| ▸ | S36 | Bu | 0.427 | 6.431 eV |
| ▸ | S37 | Bg | 0.000 | 6.449 eV |
| ▸ | S38 | Au | 0.005 | 6.450 eV |
| ▸ | S39 | Ag | 0.000 | 6.480 eV |
| ▸ | S40 | Bg | 0.000 | 6.497 eV |
| ▸ | S41 | Bg | 0.000 | 6.517 eV |
| ▸ | S42 | Au | 0.026 | 6.573 eV |
| ▸ | S43 | Bu | 0.065 | 6.604 eV |
| ▸ | S44 | Bg | 0.000 | 6.620 eV |
| ▸ | S45 | Ag | 0.000 | 6.642 eV |
| ▸ | S46 | Au | 0.046 | 6.649 eV |
| ▸ | S47 | Au | 0.049 | 6.677 eV |
| ▸ | S48 | Bu | 0.014 | 6.687 eV |
| ▸ | S49 | Bg | 0.000 | 6.747 eV |
| ▸ | S50 | Bu | 0.120 | 6.766 eV |
| ▸ | S51 | Bu | 0.006 | 6.779 eV |
| ▸ | S52 | Au | 0.019 | 6.791 eV |
| ▸ | S53 | Ag | 0.000 | 6.826 eV |
| ▸ | S54 | Ag | 0.000 | 6.887 eV |
| ▸ | S55 | Bu | 0.009 | 6.906 eV |
| ▸ | S56 | Au | 0.031 | 6.906 eV |
| ▸ | S57 | Bg | 0.000 | 6.915 eV |
| ▸ | S58 | Bu | 0.025 | 6.938 eV |
| ▸ | S59 | Ag | 0.000 | 6.980 eV |
| ▸ | S60 | Bu | 0.012 | 7.017 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37643.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:56:35
Added 2026-09-14 07:39:34
Legacy ID None
System
Full Name Dinaphtho[1,2,3-fg:1',2',3'-qr]pentacene
Short Name CID142086
PubChem CID 142086
Formula C36H20
Mass 452.6 u
Point Group C2h
Orientation zx
Aliases
Dinaphtho(1,2,3-fg:1',2',3'-qr)pentacene
nonacyclo[17.15.1.1^{2,10}.0^{4,9}.0^{11,16}.0^{21,26}.0^{27,35}.0^{28,33}.0^{18,36}]hexatriaconta-1(34),2,4,6,8,10(36),11,13,15,17,19,21,23,25,27(35),28,30,32-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 |
|---|---|---|---|---|---|---|---|
| 1873 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix