TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.080 | 3.205 eV |
| ▸ | S2 | — | 0.522 | 3.559 eV |
| ▸ | S3 | — | 0.392 | 3.730 eV |
| ▸ | S4 | — | 0.001 | 3.909 eV |
| ▸ | S5 | — | 0.427 | 4.080 eV |
| ▸ | S6 | — | 1.573 | 4.228 eV |
| ▸ | S7 | — | 0.543 | 4.447 eV |
| ▸ | S8 | — | 0.024 | 4.522 eV |
| ▸ | S9 | — | 0.500 | 4.553 eV |
| ▸ | S10 | — | 0.186 | 4.575 eV |
| ▸ | S11 | — | 0.002 | 4.748 eV |
| ▸ | S12 | — | 0.115 | 4.778 eV |
| ▸ | S13 | — | 0.050 | 4.843 eV |
| ▸ | S14 | — | 0.031 | 4.961 eV |
| ▸ | S15 | — | 0.042 | 4.985 eV |
| ▸ | S16 | — | 0.000 | 5.011 eV |
| ▸ | S17 | — | 0.013 | 5.039 eV |
| ▸ | S18 | — | 0.020 | 5.119 eV |
| ▸ | S19 | — | 0.010 | 5.228 eV |
| ▸ | S20 | — | 0.019 | 5.263 eV |
| ▸ | S21 | — | 0.007 | 5.325 eV |
| ▸ | S22 | — | 0.030 | 5.364 eV |
| ▸ | S23 | — | 0.055 | 5.436 eV |
| ▸ | S24 | — | 0.002 | 5.491 eV |
| ▸ | S25 | — | 0.017 | 5.518 eV |
| ▸ | S26 | — | 0.000 | 5.629 eV |
| ▸ | S27 | — | 0.024 | 5.698 eV |
| ▸ | S28 | — | 0.000 | 5.711 eV |
| ▸ | S29 | — | 0.153 | 5.734 eV |
| ▸ | S30 | — | 0.003 | 5.791 eV |
| ▸ | S31 | — | 0.030 | 5.805 eV |
| ▸ | S32 | — | 0.011 | 5.851 eV |
| ▸ | S33 | — | 0.003 | 5.857 eV |
| ▸ | S34 | — | 0.089 | 5.900 eV |
| ▸ | S35 | — | 0.035 | 5.919 eV |
| ▸ | S36 | — | 0.075 | 6.012 eV |
| ▸ | S37 | — | 0.028 | 6.038 eV |
| ▸ | S38 | — | 0.014 | 6.064 eV |
| ▸ | S39 | — | 0.009 | 6.086 eV |
| ▸ | S40 | — | 0.127 | 6.107 eV |
| ▸ | S41 | — | 0.127 | 6.197 eV |
| ▸ | S42 | — | 0.050 | 6.261 eV |
| ▸ | S43 | — | 0.012 | 6.272 eV |
| ▸ | S44 | — | 0.067 | 6.287 eV |
| ▸ | S45 | — | 0.008 | 6.296 eV |
| ▸ | S46 | — | 0.030 | 6.332 eV |
| ▸ | S47 | — | 0.054 | 6.350 eV |
| ▸ | S48 | — | 0.078 | 6.400 eV |
| ▸ | S49 | — | 0.010 | 6.435 eV |
| ▸ | S50 | — | 0.005 | 6.490 eV |
| ▸ | S51 | — | 0.012 | 6.525 eV |
| ▸ | S52 | — | 0.005 | 6.533 eV |
| ▸ | S53 | — | 0.014 | 6.560 eV |
| ▸ | S54 | — | 0.015 | 6.589 eV |
| ▸ | S55 | — | 0.108 | 6.623 eV |
| ▸ | S56 | — | 0.051 | 6.630 eV |
| ▸ | S57 | — | 0.151 | 6.674 eV |
| ▸ | S58 | — | 0.033 | 6.699 eV |
| ▸ | S59 | — | 0.056 | 6.732 eV |
| ▸ | S60 | — | 0.051 | 6.748 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -189132.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 02:01:58
Added 2026-09-15 09:14:34
Legacy ID None
System
Full Name 6,17-Bis(2-fluorophenyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{13,21}.0^{15,19}]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
Short Name CID141655015
PubChem CID 141655015
Formula C30H14F2S2Se2
Mass 634.5 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 |
|---|---|---|---|---|---|---|---|
| 2220 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix