TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.003 | 3.675 eV |
| ▸ | S2 | — | 0.002 | 3.866 eV |
| ▸ | S3 | — | 0.006 | 4.339 eV |
| ▸ | S4 | — | 0.494 | 4.387 eV |
| ▸ | S5 | — | 1.241 | 4.525 eV |
| ▸ | S6 | — | 0.056 | 4.670 eV |
| ▸ | S7 | — | 0.020 | 4.921 eV |
| ▸ | S8 | — | 0.492 | 5.052 eV |
| ▸ | S9 | — | 0.794 | 5.141 eV |
| ▸ | S10 | — | 0.015 | 5.190 eV |
| ▸ | S11 | — | 0.027 | 5.297 eV |
| ▸ | S12 | — | 0.024 | 5.442 eV |
| ▸ | S13 | — | 0.117 | 5.478 eV |
| ▸ | S14 | — | 0.044 | 5.576 eV |
| ▸ | S15 | — | 0.027 | 5.635 eV |
| ▸ | S16 | — | 0.016 | 5.666 eV |
| ▸ | S17 | — | 0.014 | 5.886 eV |
| ▸ | S18 | — | 0.099 | 5.925 eV |
| ▸ | S19 | — | 0.008 | 5.995 eV |
| ▸ | S20 | — | 0.041 | 6.022 eV |
| ▸ | S21 | — | 0.053 | 6.039 eV |
| ▸ | S22 | — | 0.038 | 6.232 eV |
| ▸ | S23 | — | 0.012 | 6.256 eV |
| ▸ | S24 | — | 0.028 | 6.312 eV |
| ▸ | S25 | — | 0.063 | 6.455 eV |
| ▸ | S26 | — | 0.090 | 6.494 eV |
| ▸ | S27 | — | 0.045 | 6.567 eV |
| ▸ | S28 | — | 0.023 | 6.609 eV |
| ▸ | S29 | — | 0.018 | 6.664 eV |
| ▸ | S30 | — | 0.159 | 6.697 eV |
| ▸ | S31 | — | 0.052 | 6.724 eV |
| ▸ | S32 | — | 0.130 | 6.765 eV |
| ▸ | S33 | — | 0.027 | 6.780 eV |
| ▸ | S34 | — | 0.012 | 6.802 eV |
| ▸ | S35 | — | 0.061 | 6.890 eV |
| ▸ | S36 | — | 0.027 | 6.908 eV |
| ▸ | S37 | — | 0.070 | 6.941 eV |
| ▸ | S38 | — | 0.203 | 6.964 eV |
| ▸ | S39 | — | 0.263 | 6.987 eV |
| ▸ | S40 | — | 0.006 | 7.021 eV |
| ▸ | S41 | — | 0.019 | 7.045 eV |
| ▸ | S42 | — | 0.011 | 7.063 eV |
| ▸ | S43 | — | 0.019 | 7.113 eV |
| ▸ | S44 | — | 0.222 | 7.148 eV |
| ▸ | S45 | — | 0.190 | 7.161 eV |
| ▸ | S46 | — | 0.057 | 7.189 eV |
| ▸ | S47 | — | 0.007 | 7.198 eV |
| ▸ | S48 | — | 0.043 | 7.244 eV |
| ▸ | S49 | — | 0.068 | 7.263 eV |
| ▸ | S50 | — | 0.125 | 7.311 eV |
| ▸ | S51 | — | 0.039 | 7.344 eV |
| ▸ | S52 | — | 0.061 | 7.353 eV |
| ▸ | S53 | — | 0.003 | 7.377 eV |
| ▸ | S54 | — | 0.052 | 7.417 eV |
| ▸ | S55 | — | 0.136 | 7.429 eV |
| ▸ | S56 | — | 0.008 | 7.488 eV |
| ▸ | S57 | — | 0.049 | 7.495 eV |
| ▸ | S58 | — | 0.033 | 7.524 eV |
| ▸ | S59 | — | 0.170 | 7.549 eV |
| ▸ | S60 | — | 0.383 | 7.579 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102644.76
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:25:27
Added 2026-09-14 07:28:38
Legacy ID None
System
Full Name 6-Bromo-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(10),6,8,12,14,16,19,21,23,25-tridecaene
Short Name CID134962863
PubChem CID 134962863
Formula C26H13BrF2
Mass 443.3 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 |
|---|---|---|---|---|---|---|---|
| 1852 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix