TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.001 | 3.585 eV |
| ▸ | S2 | B | 0.001 | 3.887 eV |
| ▸ | S3 | A | 0.173 | 4.703 eV |
| ▸ | S4 | B | 0.011 | 4.707 eV |
| ▸ | S5 | B | 0.069 | 4.785 eV |
| ▸ | S6 | A | 1.253 | 4.885 eV |
| ▸ | S7 | B | 1.096 | 4.898 eV |
| ▸ | S8 | A | 0.053 | 5.058 eV |
| ▸ | S9 | B | 0.040 | 5.128 eV |
| ▸ | S10 | A | 0.000 | 5.181 eV |
| ▸ | S11 | B | 0.011 | 5.244 eV |
| ▸ | S12 | B | 0.001 | 5.664 eV |
| ▸ | S13 | A | 0.028 | 5.703 eV |
| ▸ | S14 | A | 0.000 | 5.861 eV |
| ▸ | S15 | B | 0.001 | 6.033 eV |
| ▸ | S16 | A | 0.003 | 6.041 eV |
| ▸ | S17 | A | 0.023 | 6.132 eV |
| ▸ | S18 | A | 0.003 | 6.281 eV |
| ▸ | S19 | B | 0.001 | 6.332 eV |
| ▸ | S20 | B | 0.001 | 6.412 eV |
| ▸ | S21 | A | 0.014 | 6.559 eV |
| ▸ | S22 | B | 0.001 | 6.563 eV |
| ▸ | S23 | B | 0.004 | 6.625 eV |
| ▸ | S24 | A | 0.072 | 6.637 eV |
| ▸ | S25 | A | 0.018 | 6.675 eV |
| ▸ | S26 | B | 0.000 | 6.692 eV |
| ▸ | S27 | B | 0.001 | 6.715 eV |
| ▸ | S28 | B | 0.002 | 6.742 eV |
| ▸ | S29 | A | 0.000 | 6.742 eV |
| ▸ | S30 | A | 0.306 | 6.839 eV |
| ▸ | S31 | A | 0.799 | 6.902 eV |
| ▸ | S32 | B | 1.416 | 6.972 eV |
| ▸ | S33 | B | 0.003 | 7.029 eV |
| ▸ | S34 | B | 0.001 | 7.045 eV |
| ▸ | S35 | A | 0.093 | 7.052 eV |
| ▸ | S36 | A | 0.023 | 7.075 eV |
| ▸ | S37 | B | 0.001 | 7.104 eV |
| ▸ | S38 | A | 0.006 | 7.118 eV |
| ▸ | S39 | B | 0.022 | 7.128 eV |
| ▸ | S40 | A | 0.619 | 7.149 eV |
| ▸ | S41 | B | 0.787 | 7.376 eV |
| ▸ | S42 | A | 0.020 | 7.418 eV |
| ▸ | S43 | B | 0.302 | 7.421 eV |
| ▸ | S44 | B | 0.017 | 7.433 eV |
| ▸ | S45 | A | 0.360 | 7.452 eV |
| ▸ | S46 | B | 0.098 | 7.462 eV |
| ▸ | S47 | A | 0.417 | 7.488 eV |
| ▸ | S48 | B | 0.004 | 7.494 eV |
| ▸ | S49 | A | 0.427 | 7.497 eV |
| ▸ | S50 | A | 0.052 | 7.525 eV |
| ▸ | S51 | A | 0.227 | 7.602 eV |
| ▸ | S52 | A | 0.013 | 7.625 eV |
| ▸ | S53 | B | 0.009 | 7.657 eV |
| ▸ | S54 | B | 0.064 | 7.665 eV |
| ▸ | S55 | A | 0.083 | 7.714 eV |
| ▸ | S56 | B | 0.237 | 7.720 eV |
| ▸ | S57 | A | 0.013 | 7.748 eV |
| ▸ | S58 | B | 0.007 | 7.764 eV |
| ▸ | S59 | A | 0.028 | 7.782 eV |
| ▸ | S60 | B | 0.017 | 7.782 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29317.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:30:35
Added 2026-09-14 07:29:05
Legacy ID None
System
Full Name Octacyclo[18.6.2.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{17,22}.0^{21,26}]octacosa-1,7,9,11(24),12,14(23),15,17(22),18,20,25,27-dodecaene
Short Name CID134983367
PubChem CID 134983367
Formula C28H18
Mass 354.5 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1853 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix