TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.002 | 3.306 eV |
| ▸ | S2 | A" | 0.065 | 3.441 eV |
| ▸ | S3 | A' | 0.122 | 3.859 eV |
| ▸ | S4 | A" | 0.438 | 3.993 eV |
| ▸ | S5 | A' | 0.643 | 3.995 eV |
| ▸ | S6 | A" | 0.516 | 4.094 eV |
| ▸ | S7 | A' | 0.652 | 4.389 eV |
| ▸ | S8 | A" | 0.985 | 4.463 eV |
| ▸ | S9 | A" | 0.118 | 4.525 eV |
| ▸ | S10 | A' | 0.002 | 4.571 eV |
| ▸ | S11 | A" | 0.001 | 4.685 eV |
| ▸ | S12 | A" | 0.006 | 4.799 eV |
| ▸ | S13 | A' | 0.033 | 4.805 eV |
| ▸ | S14 | A" | 0.143 | 4.929 eV |
| ▸ | S15 | A' | 0.065 | 4.934 eV |
| ▸ | S16 | A" | 0.090 | 5.005 eV |
| ▸ | S17 | A' | 0.085 | 5.021 eV |
| ▸ | S18 | A' | 0.002 | 5.109 eV |
| ▸ | S19 | A" | 0.109 | 5.142 eV |
| ▸ | S20 | A" | 0.051 | 5.237 eV |
| ▸ | S21 | A' | 0.141 | 5.295 eV |
| ▸ | S22 | A" | 0.002 | 5.308 eV |
| ▸ | S23 | A' | 0.063 | 5.348 eV |
| ▸ | S24 | A' | 0.109 | 5.357 eV |
| ▸ | S25 | A" | 0.024 | 5.359 eV |
| ▸ | S26 | A" | 0.118 | 5.408 eV |
| ▸ | S27 | A' | 0.037 | 5.453 eV |
| ▸ | S28 | A' | 0.115 | 5.500 eV |
| ▸ | S29 | A" | 0.020 | 5.517 eV |
| ▸ | S30 | A' | 0.261 | 5.568 eV |
| ▸ | S31 | A" | 0.009 | 5.584 eV |
| ▸ | S32 | A" | 0.074 | 5.675 eV |
| ▸ | S33 | A" | 0.481 | 5.696 eV |
| ▸ | S34 | A' | 0.352 | 5.721 eV |
| ▸ | S35 | A' | 0.051 | 5.771 eV |
| ▸ | S36 | A" | 0.033 | 5.777 eV |
| ▸ | S37 | A' | 0.016 | 5.826 eV |
| ▸ | S38 | A" | 0.665 | 5.836 eV |
| ▸ | S39 | A' | 0.070 | 5.901 eV |
| ▸ | S40 | A" | 0.024 | 5.927 eV |
| ▸ | S41 | A" | 0.124 | 5.940 eV |
| ▸ | S42 | A' | 0.009 | 6.059 eV |
| ▸ | S43 | A' | 0.065 | 6.086 eV |
| ▸ | S44 | A' | 0.038 | 6.121 eV |
| ▸ | S45 | A' | 0.089 | 6.196 eV |
| ▸ | S46 | A" | 0.036 | 6.266 eV |
| ▸ | S47 | A' | 0.039 | 6.281 eV |
| ▸ | S48 | A" | 0.000 | 6.337 eV |
| ▸ | S49 | A' | 0.007 | 6.341 eV |
| ▸ | S50 | A" | 0.228 | 6.395 eV |
| ▸ | S51 | A' | 0.010 | 6.438 eV |
| ▸ | S52 | A" | 0.001 | 6.453 eV |
| ▸ | S53 | A' | 0.002 | 6.455 eV |
| ▸ | S54 | A' | 0.005 | 6.515 eV |
| ▸ | S55 | A' | 0.016 | 6.531 eV |
| ▸ | S56 | A" | 0.086 | 6.534 eV |
| ▸ | S57 | A" | 0.128 | 6.544 eV |
| ▸ | S58 | A" | 0.044 | 6.566 eV |
| ▸ | S59 | A' | 0.074 | 6.577 eV |
| ▸ | S60 | A" | 0.068 | 6.618 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45971.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 00:22:54
Added 2026-09-15 10:12:14
Legacy ID None
System
Full Name Dodecacyclo[34.6.2.0^{2,7}.0^{8,41}.0^{9,14}.0^{15,40}.0^{16,21}.0^{22,39}.0^{23,28}.0^{29,38}.0^{30,35}.0^{37,42}]tetratetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43-docosaene
Short Name CID21087821
PubChem CID 21087821
Formula C44H22
Mass 550.7 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2279 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix