TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.005 | 3.629 eV |
| ▸ | S2 | B | 0.003 | 3.811 eV |
| ▸ | S3 | B | 0.021 | 4.318 eV |
| ▸ | S4 | A | 0.636 | 4.329 eV |
| ▸ | S5 | B | 1.196 | 4.456 eV |
| ▸ | S6 | A | 0.002 | 4.626 eV |
| ▸ | S7 | B | 0.129 | 4.920 eV |
| ▸ | S8 | A | 0.165 | 5.100 eV |
| ▸ | S9 | B | 1.177 | 5.105 eV |
| ▸ | S10 | A | 0.028 | 5.149 eV |
| ▸ | S11 | A | 0.024 | 5.331 eV |
| ▸ | S12 | B | 0.026 | 5.447 eV |
| ▸ | S13 | A | 0.025 | 5.494 eV |
| ▸ | S14 | B | 0.004 | 5.513 eV |
| ▸ | S15 | A | 0.012 | 5.571 eV |
| ▸ | S16 | B | 0.012 | 5.632 eV |
| ▸ | S17 | A | 0.000 | 5.668 eV |
| ▸ | S18 | B | 0.025 | 5.788 eV |
| ▸ | S19 | B | 0.001 | 5.870 eV |
| ▸ | S20 | A | 0.035 | 5.889 eV |
| ▸ | S21 | B | 0.073 | 5.911 eV |
| ▸ | S22 | A | 0.077 | 5.990 eV |
| ▸ | S23 | A | 0.020 | 6.111 eV |
| ▸ | S24 | B | 0.006 | 6.111 eV |
| ▸ | S25 | B | 0.057 | 6.156 eV |
| ▸ | S26 | A | 0.002 | 6.172 eV |
| ▸ | S27 | B | 0.010 | 6.177 eV |
| ▸ | S28 | B | 0.093 | 6.396 eV |
| ▸ | S29 | B | 0.053 | 6.457 eV |
| ▸ | S30 | A | 0.002 | 6.480 eV |
| ▸ | S31 | A | 0.018 | 6.541 eV |
| ▸ | S32 | A | 0.147 | 6.608 eV |
| ▸ | S33 | B | 0.037 | 6.618 eV |
| ▸ | S34 | A | 0.049 | 6.635 eV |
| ▸ | S35 | B | 0.015 | 6.736 eV |
| ▸ | S36 | B | 0.073 | 6.762 eV |
| ▸ | S37 | A | 0.016 | 6.782 eV |
| ▸ | S38 | B | 0.129 | 6.782 eV |
| ▸ | S39 | A | 0.025 | 6.802 eV |
| ▸ | S40 | B | 0.009 | 6.853 eV |
| ▸ | S41 | A | 0.037 | 6.885 eV |
| ▸ | S42 | B | 0.002 | 6.885 eV |
| ▸ | S43 | A | 0.018 | 6.910 eV |
| ▸ | S44 | A | 0.014 | 6.938 eV |
| ▸ | S45 | B | 0.003 | 6.977 eV |
| ▸ | S46 | A | 0.308 | 7.009 eV |
| ▸ | S47 | B | 0.207 | 7.028 eV |
| ▸ | S48 | A | 0.094 | 7.079 eV |
| ▸ | S49 | B | 0.215 | 7.106 eV |
| ▸ | S50 | A | 0.000 | 7.111 eV |
| ▸ | S51 | B | 0.014 | 7.115 eV |
| ▸ | S52 | A | 0.000 | 7.177 eV |
| ▸ | S53 | A | 0.034 | 7.212 eV |
| ▸ | S54 | B | 0.019 | 7.241 eV |
| ▸ | S55 | A | 0.061 | 7.265 eV |
| ▸ | S56 | B | 0.084 | 7.291 eV |
| ▸ | S57 | A | 0.132 | 7.296 eV |
| ▸ | S58 | A | 0.004 | 7.327 eV |
| ▸ | S59 | B | 0.006 | 7.355 eV |
| ▸ | S60 | B | 0.105 | 7.366 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -172678.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:50:14
Added 2026-09-15 08:07:53
Legacy ID None
System
Full Name 4,25-Dibromo-13,16-difluorohexacyclo[16.8.0.0^{2,11}.0^{5,10}.0^{12,17}.0^{19,24}]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
Short Name CID134962821
PubChem CID 134962821
Formula C26H12Br2F2
Mass 522.2 u
Point Group C2
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2146 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix