TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.692 | 2.730 eV |
| ▸ | S2 | A' | 0.000 | 3.361 eV |
| ▸ | S3 | A' | 0.010 | 3.683 eV |
| ▸ | S4 | A' | 0.003 | 3.813 eV |
| ▸ | S5 | A' | 0.027 | 4.173 eV |
| ▸ | S6 | A' | 0.006 | 4.303 eV |
| ▸ | S7 | A' | 0.001 | 4.408 eV |
| ▸ | S8 | A" | 0.000 | 4.470 eV |
| ▸ | S9 | A" | 0.000 | 4.482 eV |
| ▸ | S10 | A' | 0.000 | 4.543 eV |
| ▸ | S11 | A' | 1.295 | 4.567 eV |
| ▸ | S12 | A' | 0.001 | 4.726 eV |
| ▸ | S13 | A' | 0.001 | 4.814 eV |
| ▸ | S14 | A' | 0.001 | 4.817 eV |
| ▸ | S15 | A' | 0.011 | 4.851 eV |
| ▸ | S16 | A' | 0.000 | 4.880 eV |
| ▸ | S17 | A" | 0.000 | 5.113 eV |
| ▸ | S18 | A" | 0.000 | 5.116 eV |
| ▸ | S19 | A' | 0.513 | 5.195 eV |
| ▸ | S20 | A' | 0.002 | 5.311 eV |
| ▸ | S21 | A" | 0.000 | 5.334 eV |
| ▸ | S22 | A" | 0.000 | 5.335 eV |
| ▸ | S23 | A' | 0.001 | 5.365 eV |
| ▸ | S24 | A' | 0.004 | 5.408 eV |
| ▸ | S25 | A' | 0.072 | 5.554 eV |
| ▸ | S26 | A' | 0.002 | 5.579 eV |
| ▸ | S27 | A' | 0.005 | 5.650 eV |
| ▸ | S28 | A' | 0.060 | 5.741 eV |
| ▸ | S29 | A' | 0.063 | 5.778 eV |
| ▸ | S30 | A' | 0.051 | 5.784 eV |
| ▸ | S31 | A" | 0.001 | 5.829 eV |
| ▸ | S32 | A' | 0.780 | 5.892 eV |
| ▸ | S33 | A' | 0.132 | 5.952 eV |
| ▸ | S34 | A' | 0.035 | 5.975 eV |
| ▸ | S35 | A" | 0.006 | 6.008 eV |
| ▸ | S36 | A" | 0.000 | 6.011 eV |
| ▸ | S37 | A" | 0.000 | 6.017 eV |
| ▸ | S38 | A' | 0.004 | 6.056 eV |
| ▸ | S39 | A' | 0.049 | 6.072 eV |
| ▸ | S40 | A' | 0.110 | 6.075 eV |
| ▸ | S41 | A" | 0.000 | 6.091 eV |
| ▸ | S42 | A" | 0.007 | 6.166 eV |
| ▸ | S43 | A' | 0.875 | 6.183 eV |
| ▸ | S44 | A' | 0.016 | 6.198 eV |
| ▸ | S45 | A' | 0.686 | 6.281 eV |
| ▸ | S46 | A' | 0.492 | 6.302 eV |
| ▸ | S47 | A' | 0.080 | 6.337 eV |
| ▸ | S48 | A' | 0.027 | 6.353 eV |
| ▸ | S49 | A' | 0.062 | 6.356 eV |
| ▸ | S50 | A" | 0.000 | 6.372 eV |
| ▸ | S51 | A" | 0.012 | 6.387 eV |
| ▸ | S52 | A" | 0.000 | 6.400 eV |
| ▸ | S53 | A' | 0.057 | 6.400 eV |
| ▸ | S54 | A' | 0.201 | 6.424 eV |
| ▸ | S55 | A' | 1.074 | 6.449 eV |
| ▸ | S56 | A' | 0.211 | 6.514 eV |
| ▸ | S57 | A" | 0.000 | 6.525 eV |
| ▸ | S58 | A' | 1.124 | 6.568 eV |
| ▸ | S59 | A' | 1.044 | 6.571 eV |
| ▸ | S60 | A" | 0.001 | 6.649 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50315.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:25:11
Added 2026-09-15 07:47:04
Legacy ID None
System
Full Name 11,22-Bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,29}.0^{5,10}.0^{6,27}.0^{21,30}.0^{23,28}]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
Short Name CID102453744
PubChem CID 102453744
Formula C48H34
Mass 610.8 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2125 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix