TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.001 | 3.221 eV |
| ▸ | S2 | B2 | 0.201 | 3.396 eV |
| ▸ | S3 | B2 | 0.036 | 4.088 eV |
| ▸ | S4 | B2 | 1.271 | 4.126 eV |
| ▸ | S5 | A1 | 0.608 | 4.137 eV |
| ▸ | S6 | B2 | 0.507 | 4.302 eV |
| ▸ | S7 | A1 | 0.001 | 4.354 eV |
| ▸ | S8 | A1 | 0.005 | 4.457 eV |
| ▸ | S9 | A1 | 0.001 | 4.634 eV |
| ▸ | S10 | B2 | 0.008 | 4.713 eV |
| ▸ | S11 | B2 | 0.112 | 4.719 eV |
| ▸ | S12 | A1 | 0.002 | 4.861 eV |
| ▸ | S13 | A1 | 0.140 | 5.001 eV |
| ▸ | S14 | B2 | 0.128 | 5.071 eV |
| ▸ | S15 | A1 | 0.017 | 5.081 eV |
| ▸ | S16 | B2 | 0.052 | 5.139 eV |
| ▸ | S17 | B2 | 0.213 | 5.216 eV |
| ▸ | S18 | B2 | 0.097 | 5.307 eV |
| ▸ | S19 | A1 | 0.009 | 5.346 eV |
| ▸ | S20 | B2 | 0.005 | 5.425 eV |
| ▸ | S21 | A1 | 0.068 | 5.455 eV |
| ▸ | S22 | A1 | 0.308 | 5.616 eV |
| ▸ | S23 | B2 | 0.002 | 5.627 eV |
| ▸ | S24 | B2 | 0.004 | 5.655 eV |
| ▸ | S25 | A1 | 0.121 | 5.719 eV |
| ▸ | S26 | A1 | 0.032 | 5.882 eV |
| ▸ | S27 | A1 | 0.012 | 5.917 eV |
| ▸ | S28 | A1 | 0.143 | 5.949 eV |
| ▸ | S29 | A1 | 0.020 | 6.090 eV |
| ▸ | S30 | B2 | 0.419 | 6.104 eV |
| ▸ | S31 | B2 | 0.282 | 6.119 eV |
| ▸ | S32 | A1 | 0.043 | 6.189 eV |
| ▸ | S33 | B2 | 0.603 | 6.195 eV |
| ▸ | S34 | A1 | 0.000 | 6.262 eV |
| ▸ | S35 | B2 | 0.305 | 6.285 eV |
| ▸ | S36 | A1 | 0.005 | 6.381 eV |
| ▸ | S37 | A2 | 0.000 | 6.401 eV |
| ▸ | S38 | B2 | 0.192 | 6.438 eV |
| ▸ | S39 | A1 | 0.049 | 6.469 eV |
| ▸ | S40 | B1 | 0.000 | 6.470 eV |
| ▸ | S41 | B2 | 0.377 | 6.518 eV |
| ▸ | S42 | A1 | 0.065 | 6.542 eV |
| ▸ | S43 | A1 | 0.448 | 6.580 eV |
| ▸ | S44 | B2 | 0.835 | 6.594 eV |
| ▸ | S45 | B1 | 0.000 | 6.625 eV |
| ▸ | S46 | B2 | 0.099 | 6.631 eV |
| ▸ | S47 | B2 | 0.249 | 6.683 eV |
| ▸ | S48 | A2 | 0.000 | 6.693 eV |
| ▸ | S49 | A2 | 0.000 | 6.709 eV |
| ▸ | S50 | B2 | 0.225 | 6.725 eV |
| ▸ | S51 | B1 | 0.000 | 6.756 eV |
| ▸ | S52 | A1 | 0.057 | 6.781 eV |
| ▸ | S53 | A1 | 0.525 | 6.825 eV |
| ▸ | S54 | B2 | 0.087 | 6.844 eV |
| ▸ | S55 | A2 | 0.000 | 6.854 eV |
| ▸ | S56 | B1 | 0.000 | 6.894 eV |
| ▸ | S57 | B2 | 0.245 | 6.899 eV |
| ▸ | S58 | A1 | 0.110 | 6.928 eV |
| ▸ | S59 | B2 | 0.398 | 6.987 eV |
| ▸ | S60 | A1 | 0.937 | 7.029 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37580.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:01:09
Added 2026-09-14 07:40:13
Legacy ID None
System
Full Name Dinaphtho[8,1,2-abc:2',1',8'-klm]coronene
Short Name CID143000
PubChem CID 143000
Formula C36H16
Mass 448.5 u
Point Group C2v
Orientation yz
Aliases
Dinaphtho(8,1,2-abc:2',1',8'-klm)coronene
undecacyclo[18.14.2.0^{2,7}.0^{3,32}.0^{6,11}.0^{8,36}.0^{9,18}.0^{10,15}.0^{23,35}.0^{25,34}.0^{28,33}]hexatriaconta-1(34),2,4,6,8,10(15),11,13,16,18,20(36),21,23(35),24,26,28(33),29,31-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 |
|---|---|---|---|---|---|---|---|
| 1874 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix