TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.615 | 3.727 eV |
| ▸ | S2 | Bu | 0.025 | 3.747 eV |
| ▸ | S3 | Ag | 0.000 | 4.071 eV |
| ▸ | S4 | Ag | 0.000 | 4.350 eV |
| ▸ | S5 | Bu | 0.001 | 4.495 eV |
| ▸ | S6 | Ag | 0.000 | 4.594 eV |
| ▸ | S7 | Bu | 1.651 | 4.774 eV |
| ▸ | S8 | Ag | 0.000 | 4.781 eV |
| ▸ | S9 | Ag | 0.000 | 4.825 eV |
| ▸ | S10 | Ag | 0.000 | 4.911 eV |
| ▸ | S11 | Bu | 0.082 | 4.935 eV |
| ▸ | S12 | Bu | 0.901 | 4.946 eV |
| ▸ | S13 | Bu | 0.254 | 5.040 eV |
| ▸ | S14 | Ag | 0.000 | 5.076 eV |
| ▸ | S15 | Ag | 0.000 | 5.296 eV |
| ▸ | S16 | Bu | 0.215 | 5.363 eV |
| ▸ | S17 | Ag | 0.000 | 5.458 eV |
| ▸ | S18 | Ag | 0.000 | 5.496 eV |
| ▸ | S19 | Bu | 0.053 | 5.534 eV |
| ▸ | S20 | Ag | 0.000 | 5.601 eV |
| ▸ | S21 | Bu | 0.005 | 5.640 eV |
| ▸ | S22 | Bu | 0.621 | 5.770 eV |
| ▸ | S23 | Ag | 0.000 | 5.806 eV |
| ▸ | S24 | Bu | 0.594 | 5.828 eV |
| ▸ | S25 | Ag | 0.000 | 5.882 eV |
| ▸ | S26 | Ag | 0.000 | 5.969 eV |
| ▸ | S27 | Bu | 0.315 | 5.975 eV |
| ▸ | S28 | Bu | 0.510 | 6.086 eV |
| ▸ | S29 | Ag | 0.000 | 6.143 eV |
| ▸ | S30 | Ag | 0.000 | 6.152 eV |
| ▸ | S31 | Bu | 0.750 | 6.174 eV |
| ▸ | S32 | Ag | 0.000 | 6.197 eV |
| ▸ | S33 | Bu | 0.375 | 6.217 eV |
| ▸ | S34 | Ag | 0.000 | 6.358 eV |
| ▸ | S35 | Bu | 0.037 | 6.406 eV |
| ▸ | S36 | Bu | 0.503 | 6.450 eV |
| ▸ | S37 | Ag | 0.000 | 6.478 eV |
| ▸ | S38 | Au | 0.000 | 6.497 eV |
| ▸ | S39 | Bu | 0.132 | 6.508 eV |
| ▸ | S40 | Bu | 0.016 | 6.570 eV |
| ▸ | S41 | Ag | 0.000 | 6.593 eV |
| ▸ | S42 | Au | 0.001 | 6.657 eV |
| ▸ | S43 | Ag | 0.000 | 6.716 eV |
| ▸ | S44 | Bu | 0.112 | 6.721 eV |
| ▸ | S45 | Ag | 0.000 | 6.777 eV |
| ▸ | S46 | Bu | 0.089 | 6.803 eV |
| ▸ | S47 | Bu | 0.048 | 6.821 eV |
| ▸ | S48 | Bu | 0.163 | 6.830 eV |
| ▸ | S49 | Au | 0.000 | 6.854 eV |
| ▸ | S50 | Ag | 0.000 | 6.868 eV |
| ▸ | S51 | Bg | 0.000 | 6.923 eV |
| ▸ | S52 | Bu | 0.159 | 6.930 eV |
| ▸ | S53 | Ag | 0.000 | 6.954 eV |
| ▸ | S54 | Au | 0.002 | 7.004 eV |
| ▸ | S55 | Ag | 0.000 | 7.020 eV |
| ▸ | S56 | Bg | 0.000 | 7.024 eV |
| ▸ | S57 | Bg | 0.000 | 7.039 eV |
| ▸ | S58 | Bu | 0.649 | 7.047 eV |
| ▸ | S59 | Ag | 0.000 | 7.097 eV |
| ▸ | S60 | Au | 0.000 | 7.112 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37612.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:21:14
Added 2026-09-14 07:52:20
Legacy ID None
System
Full Name Decacyclo[18.14.2.0^{2,19}.0^{3,16}.0^{4,9}.0^{5,34}.0^{10,15}.0^{24,36}.0^{25,30}.0^{31,35}]hexatriaconta-1(34),2(19),3(16),4(9),5,7,10,12,14,17,20,22,24(36),25,27,29,31(35),32-octadecaene
Short Name CID21082927
PubChem CID 21082927
Formula C36H18
Mass 450.5 u
Point Group C2h
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1897 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix