TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.003 | 3.392 eV |
| ▸ | S2 | — | 0.167 | 3.507 eV |
| ▸ | S3 | — | 0.137 | 4.058 eV |
| ▸ | S4 | — | 0.240 | 4.115 eV |
| ▸ | S5 | — | 0.606 | 4.232 eV |
| ▸ | S6 | — | 0.668 | 4.249 eV |
| ▸ | S7 | — | 0.074 | 4.329 eV |
| ▸ | S8 | — | 0.163 | 4.535 eV |
| ▸ | S9 | — | 0.288 | 4.564 eV |
| ▸ | S10 | — | 0.022 | 4.605 eV |
| ▸ | S11 | — | 0.005 | 4.617 eV |
| ▸ | S12 | — | 0.637 | 4.722 eV |
| ▸ | S13 | — | 0.028 | 4.752 eV |
| ▸ | S14 | — | 0.111 | 4.859 eV |
| ▸ | S15 | — | 0.063 | 4.909 eV |
| ▸ | S16 | — | 0.042 | 5.044 eV |
| ▸ | S17 | — | 0.001 | 5.050 eV |
| ▸ | S18 | — | 0.019 | 5.079 eV |
| ▸ | S19 | — | 0.005 | 5.165 eV |
| ▸ | S20 | — | 0.027 | 5.210 eV |
| ▸ | S21 | — | 0.000 | 5.232 eV |
| ▸ | S22 | — | 0.005 | 5.288 eV |
| ▸ | S23 | — | 0.023 | 5.325 eV |
| ▸ | S24 | — | 0.022 | 5.430 eV |
| ▸ | S25 | — | 0.002 | 5.475 eV |
| ▸ | S26 | — | 0.115 | 5.519 eV |
| ▸ | S27 | — | 0.016 | 5.563 eV |
| ▸ | S28 | — | 0.007 | 5.624 eV |
| ▸ | S29 | — | 0.004 | 5.661 eV |
| ▸ | S30 | — | 0.071 | 5.715 eV |
| ▸ | S31 | — | 0.101 | 5.743 eV |
| ▸ | S32 | — | 0.046 | 5.762 eV |
| ▸ | S33 | — | 0.372 | 5.786 eV |
| ▸ | S34 | — | 0.103 | 5.859 eV |
| ▸ | S35 | — | 0.009 | 5.889 eV |
| ▸ | S36 | — | 0.084 | 5.908 eV |
| ▸ | S37 | — | 0.020 | 5.929 eV |
| ▸ | S38 | — | 0.156 | 5.981 eV |
| ▸ | S39 | — | 0.052 | 5.996 eV |
| ▸ | S40 | — | 0.052 | 6.136 eV |
| ▸ | S41 | — | 0.071 | 6.142 eV |
| ▸ | S42 | — | 0.860 | 6.185 eV |
| ▸ | S43 | — | 0.692 | 6.226 eV |
| ▸ | S44 | — | 0.065 | 6.294 eV |
| ▸ | S45 | — | 0.409 | 6.302 eV |
| ▸ | S46 | — | 1.097 | 6.374 eV |
| ▸ | S47 | — | 0.005 | 6.375 eV |
| ▸ | S48 | — | 0.077 | 6.442 eV |
| ▸ | S49 | — | 0.395 | 6.467 eV |
| ▸ | S50 | — | 0.004 | 6.488 eV |
| ▸ | S51 | — | 0.224 | 6.513 eV |
| ▸ | S52 | — | 0.004 | 6.515 eV |
| ▸ | S53 | — | 0.001 | 6.535 eV |
| ▸ | S54 | — | 0.057 | 6.540 eV |
| ▸ | S55 | — | 0.017 | 6.573 eV |
| ▸ | S56 | — | 0.549 | 6.583 eV |
| ▸ | S57 | — | 0.223 | 6.614 eV |
| ▸ | S58 | — | 0.003 | 6.630 eV |
| ▸ | S59 | — | 0.084 | 6.690 eV |
| ▸ | S60 | — | 0.017 | 6.691 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43866.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:01:21
Added 2026-09-15 10:13:10
Legacy ID None
System
Full Name Dodecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{31,36}.0^{37,42}]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27,29,31,33,35,37(42),38,40-henicosaene
Short Name CID21087974
PubChem CID 21087974
Formula C42H20
Mass 524.6 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2280 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix