TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 0.439 | 1.208 eV |
| ▸ | S2 | B1g | 0.000 | 1.869 eV |
| ▸ | S3 | B1g | 0.000 | 2.003 eV |
| ▸ | S4 | Ag | 0.000 | 2.694 eV |
| ▸ | S5 | B1g | 0.000 | 2.966 eV |
| ▸ | S6 | B2u | 0.023 | 2.996 eV |
| ▸ | S7 | Ag | 0.000 | 3.003 eV |
| ▸ | S8 | B2u | 0.159 | 3.013 eV |
| ▸ | S9 | B3u | 0.025 | 3.217 eV |
| ▸ | S10 | B1g | 0.000 | 3.335 eV |
| ▸ | S11 | B1g | 0.000 | 3.607 eV |
| ▸ | S12 | B2u | 0.003 | 3.734 eV |
| ▸ | S13 | B2u | 0.406 | 3.800 eV |
| ▸ | S14 | B3u | 0.015 | 3.860 eV |
| ▸ | S15 | B1g | 0.000 | 3.894 eV |
| ▸ | S16 | B3u | 0.542 | 3.948 eV |
| ▸ | S17 | B2u | 0.008 | 4.077 eV |
| ▸ | S18 | B3u | 0.460 | 4.186 eV |
| ▸ | S19 | B3u | 0.496 | 4.227 eV |
| ▸ | S20 | B2u | 0.028 | 4.388 eV |
| ▸ | S21 | Ag | 0.000 | 4.576 eV |
| ▸ | S22 | B1g | 0.000 | 4.633 eV |
| ▸ | S23 | B2u | 0.025 | 4.676 eV |
| ▸ | S24 | B2u | 0.047 | 4.833 eV |
| ▸ | S25 | B1g | 0.000 | 4.840 eV |
| ▸ | S26 | B3u | 3.238 | 4.911 eV |
| ▸ | S27 | B1u | 0.000 | 4.951 eV |
| ▸ | S28 | Ag | 0.000 | 4.990 eV |
| ▸ | S29 | Ag | 0.000 | 5.072 eV |
| ▸ | S30 | B2u | 0.063 | 5.092 eV |
| ▸ | S31 | B1g | 0.000 | 5.164 eV |
| ▸ | S32 | Ag | 0.000 | 5.204 eV |
| ▸ | S33 | Au | 0.000 | 5.219 eV |
| ▸ | S34 | B2u | 0.068 | 5.222 eV |
| ▸ | S35 | B1g | 0.000 | 5.237 eV |
| ▸ | S36 | B2u | 0.198 | 5.401 eV |
| ▸ | S37 | Ag | 0.000 | 5.428 eV |
| ▸ | S38 | B2g | 0.000 | 5.441 eV |
| ▸ | S39 | B1u | 0.000 | 5.466 eV |
| ▸ | S40 | B3g | 0.000 | 5.471 eV |
| ▸ | S41 | B3u | 0.171 | 5.533 eV |
| ▸ | S42 | Ag | 0.000 | 5.539 eV |
| ▸ | S43 | Au | 0.000 | 5.588 eV |
| ▸ | S44 | B2u | 0.215 | 5.605 eV |
| ▸ | S45 | B3u | 0.008 | 5.666 eV |
| ▸ | S46 | B1g | 0.000 | 5.673 eV |
| ▸ | S47 | B3g | 0.000 | 5.734 eV |
| ▸ | S48 | Ag | 0.000 | 5.772 eV |
| ▸ | S49 | B2g | 0.000 | 5.807 eV |
| ▸ | S50 | B3u | 0.086 | 5.813 eV |
| ▸ | S51 | Ag | 0.000 | 5.833 eV |
| ▸ | S52 | B1g | 0.000 | 5.833 eV |
| ▸ | S53 | B3g | 0.000 | 5.886 eV |
| ▸ | S54 | B3u | 0.223 | 5.905 eV |
| ▸ | S55 | Ag | 0.000 | 5.925 eV |
| ▸ | S56 | B3u | 4.979 | 5.926 eV |
| ▸ | S57 | B1g | 0.000 | 5.997 eV |
| ▸ | S58 | Ag | 0.000 | 6.003 eV |
| ▸ | S59 | B3u | 0.061 | 6.030 eV |
| ▸ | S60 | B1g | 0.000 | 6.051 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45907.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:47:48
Added 2026-09-15 10:52:30
Legacy ID None
System
Full Name Tetradecacyclo[21.19.1.1^{2,18}.0^{3,16}.0^{4,41}.0^{5,14}.0^{6,39}.0^{7,12}.0^{8,37}.0^{27,43}.0^{29,42}.0^{31,40}.0^{33,38}.0^{22,44}]tetratetraconta-1(43),2(44),3(16),4,6,8,10,12,14,17,19,21,23,25,27,29(42),30,32,34,36,38,40-docosaene
Short Name CID85667648
PubChem CID 85667648
Formula C44H18
Mass 546.6 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2323 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix