TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.018 | 3.387 eV |
| ▸ | S2 | Au | 0.388 | 3.437 eV |
| ▸ | S3 | Ag | 0.000 | 3.868 eV |
| ▸ | S4 | Bg | 0.000 | 4.206 eV |
| ▸ | S5 | Ag | 0.000 | 4.304 eV |
| ▸ | S6 | Bu | 1.263 | 4.304 eV |
| ▸ | S7 | Bg | 0.000 | 4.404 eV |
| ▸ | S8 | Au | 2.475 | 4.481 eV |
| ▸ | S9 | Bg | 0.000 | 4.532 eV |
| ▸ | S10 | Ag | 0.000 | 4.685 eV |
| ▸ | S11 | Au | 0.074 | 4.744 eV |
| ▸ | S12 | Ag | 0.000 | 4.877 eV |
| ▸ | S13 | Bg | 0.000 | 4.896 eV |
| ▸ | S14 | Bu | 0.067 | 4.964 eV |
| ▸ | S15 | Ag | 0.000 | 5.048 eV |
| ▸ | S16 | Au | 0.001 | 5.076 eV |
| ▸ | S17 | Bu | 0.131 | 5.090 eV |
| ▸ | S18 | Bg | 0.000 | 5.231 eV |
| ▸ | S19 | Bg | 0.000 | 5.325 eV |
| ▸ | S20 | Bu | 0.024 | 5.330 eV |
| ▸ | S21 | Bg | 0.000 | 5.354 eV |
| ▸ | S22 | Bg | 0.000 | 5.423 eV |
| ▸ | S23 | Au | 0.005 | 5.461 eV |
| ▸ | S24 | Ag | 0.000 | 5.624 eV |
| ▸ | S25 | Bg | 0.000 | 5.635 eV |
| ▸ | S26 | Au | 0.291 | 5.648 eV |
| ▸ | S27 | Au | 0.198 | 5.668 eV |
| ▸ | S28 | Ag | 0.000 | 5.673 eV |
| ▸ | S29 | Bu | 0.577 | 5.685 eV |
| ▸ | S30 | Bg | 0.000 | 5.752 eV |
| ▸ | S31 | Ag | 0.000 | 5.777 eV |
| ▸ | S32 | Bu | 0.362 | 5.796 eV |
| ▸ | S33 | Bu | 0.021 | 5.864 eV |
| ▸ | S34 | Au | 2.052 | 5.904 eV |
| ▸ | S35 | Bg | 0.000 | 5.911 eV |
| ▸ | S36 | Au | 0.082 | 6.004 eV |
| ▸ | S37 | Ag | 0.000 | 6.039 eV |
| ▸ | S38 | Bu | 0.023 | 6.108 eV |
| ▸ | S39 | Ag | 0.000 | 6.184 eV |
| ▸ | S40 | Bu | 0.107 | 6.191 eV |
| ▸ | S41 | Au | 0.013 | 6.245 eV |
| ▸ | S42 | Bg | 0.000 | 6.276 eV |
| ▸ | S43 | Ag | 0.000 | 6.287 eV |
| ▸ | S44 | Au | 0.192 | 6.361 eV |
| ▸ | S45 | Bu | 0.008 | 6.370 eV |
| ▸ | S46 | Ag | 0.000 | 6.394 eV |
| ▸ | S47 | Ag | 0.000 | 6.417 eV |
| ▸ | S48 | Bu | 0.018 | 6.507 eV |
| ▸ | S49 | Au | 0.012 | 6.508 eV |
| ▸ | S50 | Bu | 0.088 | 6.525 eV |
| ▸ | S51 | Bu | 0.371 | 6.604 eV |
| ▸ | S52 | Bg | 0.000 | 6.625 eV |
| ▸ | S53 | Au | 0.263 | 6.631 eV |
| ▸ | S54 | Bu | 0.004 | 6.664 eV |
| ▸ | S55 | Bg | 0.000 | 6.666 eV |
| ▸ | S56 | Ag | 0.000 | 6.689 eV |
| ▸ | S57 | Bg | 0.000 | 6.695 eV |
| ▸ | S58 | Ag | 0.000 | 6.706 eV |
| ▸ | S59 | Bu | 0.156 | 6.739 eV |
| ▸ | S60 | Ag | 0.000 | 6.743 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46070.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:34:15
Added 2026-09-15 07:50:06
Legacy ID None
System
Full Name 4,12,21,29-Tetramethylundecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{18,35}.0^{19,24}.0^{25,34}.0^{26,31}.0^{33,38}]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene
Short Name CID102523949
PubChem CID 102523949
Formula C44H28
Mass 556.7 u
Point Group C2h
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2128 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix