TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.002 | 3.242 eV |
| ▸ | S2 | B3 | 0.017 | 3.390 eV |
| ▸ | S3 | A | 0.000 | 3.681 eV |
| ▸ | S4 | B1 | 0.022 | 3.730 eV |
| ▸ | S5 | A | 0.000 | 3.951 eV |
| ▸ | S6 | B1 | 0.107 | 4.028 eV |
| ▸ | S7 | B3 | 1.966 | 4.064 eV |
| ▸ | S8 | B2 | 1.782 | 4.064 eV |
| ▸ | S9 | B3 | 0.015 | 4.362 eV |
| ▸ | S10 | B1 | 0.001 | 4.476 eV |
| ▸ | S11 | A | 0.000 | 4.520 eV |
| ▸ | S12 | B2 | 0.012 | 4.580 eV |
| ▸ | S13 | B3 | 0.077 | 4.622 eV |
| ▸ | S14 | A | 0.000 | 4.779 eV |
| ▸ | S15 | B1 | 0.006 | 4.826 eV |
| ▸ | S16 | B2 | 0.138 | 4.952 eV |
| ▸ | S17 | B1 | 0.001 | 4.952 eV |
| ▸ | S18 | B1 | 0.000 | 4.986 eV |
| ▸ | S19 | A | 0.000 | 4.988 eV |
| ▸ | S20 | B3 | 0.210 | 5.015 eV |
| ▸ | S21 | B1 | 0.264 | 5.145 eV |
| ▸ | S22 | A | 0.000 | 5.212 eV |
| ▸ | S23 | B3 | 0.122 | 5.228 eV |
| ▸ | S24 | A | 0.000 | 5.236 eV |
| ▸ | S25 | B2 | 0.056 | 5.240 eV |
| ▸ | S26 | B1 | 0.072 | 5.256 eV |
| ▸ | S27 | B3 | 0.461 | 5.303 eV |
| ▸ | S28 | B2 | 0.322 | 5.308 eV |
| ▸ | S29 | B1 | 0.080 | 5.325 eV |
| ▸ | S30 | B2 | 0.151 | 5.338 eV |
| ▸ | S31 | A | 0.000 | 5.372 eV |
| ▸ | S32 | B1 | 0.002 | 5.374 eV |
| ▸ | S33 | B2 | 0.564 | 5.418 eV |
| ▸ | S34 | B1 | 0.060 | 5.448 eV |
| ▸ | S35 | B2 | 0.003 | 5.468 eV |
| ▸ | S36 | A | 0.000 | 5.468 eV |
| ▸ | S37 | A | 0.000 | 5.523 eV |
| ▸ | S38 | B3 | 0.039 | 5.531 eV |
| ▸ | S39 | B2 | 0.200 | 5.563 eV |
| ▸ | S40 | B3 | 0.475 | 5.564 eV |
| ▸ | S41 | B3 | 0.084 | 5.692 eV |
| ▸ | S42 | B2 | 0.049 | 5.698 eV |
| ▸ | S43 | B1 | 0.000 | 5.730 eV |
| ▸ | S44 | A | 0.000 | 5.775 eV |
| ▸ | S45 | B3 | 0.013 | 5.782 eV |
| ▸ | S46 | B1 | 0.017 | 5.832 eV |
| ▸ | S47 | A | 0.000 | 5.847 eV |
| ▸ | S48 | A | 0.000 | 6.030 eV |
| ▸ | S49 | B1 | 0.004 | 6.049 eV |
| ▸ | S50 | B2 | 0.117 | 6.062 eV |
| ▸ | S51 | A | 0.000 | 6.089 eV |
| ▸ | S52 | B1 | 0.002 | 6.125 eV |
| ▸ | S53 | B3 | 0.027 | 6.146 eV |
| ▸ | S54 | B2 | 0.033 | 6.159 eV |
| ▸ | S55 | B3 | 0.012 | 6.200 eV |
| ▸ | S56 | B2 | 0.028 | 6.209 eV |
| ▸ | S57 | B2 | 0.336 | 6.228 eV |
| ▸ | S58 | B3 | 0.353 | 6.273 eV |
| ▸ | S59 | B1 | 0.002 | 6.282 eV |
| ▸ | S60 | B3 | 0.021 | 6.326 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -54429.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 14:39:46
Added 2026-09-15 10:02:40
Legacy ID None
System
Full Name 4,19,25,45-Tetramethyltridecacyclo[34.6.6.0^{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}.0^{43,48}]octatetraconta-1(42),2(7),3,5,8(41),9,11,13,15(40),16(21),17,19,22(39),23(28),24,26,29(38),30,32,34,36,43(48),44,46-tetracosaene
Short Name CID168328082
PubChem CID 168328082
Formula C52H32
Mass 656.8 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 2269 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix