TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.381 | 3.158 eV |
| ▸ | S2 | Bu | 0.001 | 3.268 eV |
| ▸ | S3 | Ag | 0.000 | 3.759 eV |
| ▸ | S4 | Ag | 0.000 | 3.952 eV |
| ▸ | S5 | Ag | 0.000 | 4.046 eV |
| ▸ | S6 | Bu | 1.944 | 4.199 eV |
| ▸ | S7 | Ag | 0.000 | 4.425 eV |
| ▸ | S8 | Ag | 0.000 | 4.550 eV |
| ▸ | S9 | Bu | 0.437 | 4.592 eV |
| ▸ | S10 | Ag | 0.000 | 4.646 eV |
| ▸ | S11 | Bu | 0.342 | 4.751 eV |
| ▸ | S12 | Ag | 0.000 | 4.811 eV |
| ▸ | S13 | Bu | 0.201 | 4.874 eV |
| ▸ | S14 | Ag | 0.000 | 5.004 eV |
| ▸ | S15 | Ag | 0.000 | 5.024 eV |
| ▸ | S16 | Bu | 0.016 | 5.193 eV |
| ▸ | S17 | Ag | 0.000 | 5.243 eV |
| ▸ | S18 | Ag | 0.000 | 5.321 eV |
| ▸ | S19 | Bu | 0.128 | 5.371 eV |
| ▸ | S20 | Ag | 0.000 | 5.409 eV |
| ▸ | S21 | Bu | 0.341 | 5.497 eV |
| ▸ | S22 | Ag | 0.000 | 5.576 eV |
| ▸ | S23 | Ag | 0.000 | 5.671 eV |
| ▸ | S24 | Bu | 0.082 | 5.693 eV |
| ▸ | S25 | Ag | 0.000 | 5.705 eV |
| ▸ | S26 | Bu | 0.272 | 5.783 eV |
| ▸ | S27 | Ag | 0.000 | 5.867 eV |
| ▸ | S28 | Ag | 0.000 | 5.925 eV |
| ▸ | S29 | Bu | 0.027 | 5.936 eV |
| ▸ | S30 | Bu | 0.029 | 6.096 eV |
| ▸ | S31 | Bu | 1.405 | 6.123 eV |
| ▸ | S32 | Bg | 0.000 | 6.148 eV |
| ▸ | S33 | Ag | 0.000 | 6.155 eV |
| ▸ | S34 | Bu | 0.119 | 6.185 eV |
| ▸ | S35 | Ag | 0.000 | 6.244 eV |
| ▸ | S36 | Bu | 1.170 | 6.311 eV |
| ▸ | S37 | Bg | 0.001 | 6.311 eV |
| ▸ | S38 | Bu | 0.038 | 6.330 eV |
| ▸ | S39 | Ag | 0.000 | 6.367 eV |
| ▸ | S40 | Bu | 0.381 | 6.377 eV |
| ▸ | S41 | Ag | 0.000 | 6.413 eV |
| ▸ | S42 | Bu | 0.923 | 6.444 eV |
| ▸ | S43 | Bu | 0.565 | 6.486 eV |
| ▸ | S44 | Au | 0.000 | 6.553 eV |
| ▸ | S45 | Bu | 0.017 | 6.565 eV |
| ▸ | S46 | Bg | 0.000 | 6.597 eV |
| ▸ | S47 | Ag | 0.000 | 6.618 eV |
| ▸ | S48 | Bu | 0.123 | 6.647 eV |
| ▸ | S49 | Au | 0.000 | 6.657 eV |
| ▸ | S50 | Bg | 0.000 | 6.682 eV |
| ▸ | S51 | Bu | 0.044 | 6.789 eV |
| ▸ | S52 | Au | 0.001 | 6.872 eV |
| ▸ | S53 | Bg | 0.000 | 6.876 eV |
| ▸ | S54 | Bu | 0.006 | 6.880 eV |
| ▸ | S55 | Bu | 0.215 | 6.904 eV |
| ▸ | S56 | Au | 0.000 | 6.916 eV |
| ▸ | S57 | Bu | 0.356 | 6.919 eV |
| ▸ | S58 | Au | 0.000 | 6.927 eV |
| ▸ | S59 | Ag | 0.000 | 7.004 eV |
| ▸ | S60 | Bu | 0.167 | 7.011 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37580.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:00:13
Added 2026-09-14 07:31:12
Legacy ID None
System
Full Name Dinaphtho[8,1,2-abc:8',1',2'-jkl]coronene
Short Name CID136004
PubChem CID 136004
Formula C36H16
Mass 448.5 u
Point Group C2h
Orientation xy
Aliases
Dinaphtho(8,1,2-abc:8',1',2'-jkl)coronene
undecacyclo[18.14.2.0^{2,19}.0^{3,16}.0^{4,33}.0^{5,14}.0^{6,11}.0^{7,32}.0^{24,36}.0^{27,35}.0^{29,34}]hexatriaconta-1(35),2(19),3(16),4,6(11),7,9,12,14,17,20,22,24(36),25,27,29(34),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 |
|---|---|---|---|---|---|---|---|
| 1857 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix