TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 2.637 eV |
| ▸ | S2 | — | 0.005 | 2.681 eV |
| ▸ | S3 | — | 0.062 | 2.881 eV |
| ▸ | S4 | — | 0.006 | 3.069 eV |
| ▸ | S5 | — | 0.893 | 3.628 eV |
| ▸ | S6 | — | 0.041 | 3.816 eV |
| ▸ | S7 | — | 0.116 | 3.877 eV |
| ▸ | S8 | — | 0.432 | 3.987 eV |
| ▸ | S9 | — | 0.254 | 4.021 eV |
| ▸ | S10 | — | 0.054 | 4.171 eV |
| ▸ | S11 | — | 0.011 | 4.266 eV |
| ▸ | S12 | — | 0.037 | 4.383 eV |
| ▸ | S13 | — | 0.164 | 4.454 eV |
| ▸ | S14 | — | 0.082 | 4.490 eV |
| ▸ | S15 | — | 0.029 | 4.536 eV |
| ▸ | S16 | — | 0.203 | 4.586 eV |
| ▸ | S17 | — | 0.008 | 4.599 eV |
| ▸ | S18 | — | 0.006 | 4.626 eV |
| ▸ | S19 | — | 0.014 | 4.637 eV |
| ▸ | S20 | — | 0.064 | 4.796 eV |
| ▸ | S21 | — | 0.149 | 4.826 eV |
| ▸ | S22 | — | 0.270 | 4.901 eV |
| ▸ | S23 | — | 0.054 | 4.909 eV |
| ▸ | S24 | — | 0.013 | 4.959 eV |
| ▸ | S25 | — | 0.126 | 5.010 eV |
| ▸ | S26 | — | 0.181 | 5.070 eV |
| ▸ | S27 | — | 0.127 | 5.171 eV |
| ▸ | S28 | — | 0.155 | 5.264 eV |
| ▸ | S29 | — | 0.025 | 5.291 eV |
| ▸ | S30 | — | 0.026 | 5.323 eV |
| ▸ | S31 | — | 0.052 | 5.354 eV |
| ▸ | S32 | — | 0.009 | 5.471 eV |
| ▸ | S33 | — | 0.016 | 5.479 eV |
| ▸ | S34 | — | 0.002 | 5.516 eV |
| ▸ | S35 | — | 0.081 | 5.578 eV |
| ▸ | S36 | — | 0.002 | 5.595 eV |
| ▸ | S37 | — | 0.003 | 5.636 eV |
| ▸ | S38 | — | 0.002 | 5.656 eV |
| ▸ | S39 | — | 0.074 | 5.663 eV |
| ▸ | S40 | — | 0.015 | 5.676 eV |
| ▸ | S41 | — | 0.044 | 5.731 eV |
| ▸ | S42 | — | 0.042 | 5.797 eV |
| ▸ | S43 | — | 0.110 | 5.808 eV |
| ▸ | S44 | — | 0.008 | 5.855 eV |
| ▸ | S45 | — | 0.111 | 5.864 eV |
| ▸ | S46 | — | 0.014 | 5.874 eV |
| ▸ | S47 | — | 0.001 | 5.918 eV |
| ▸ | S48 | — | 0.036 | 5.931 eV |
| ▸ | S49 | — | 0.052 | 5.942 eV |
| ▸ | S50 | — | 0.047 | 5.958 eV |
| ▸ | S51 | — | 0.015 | 5.969 eV |
| ▸ | S52 | — | 0.041 | 5.996 eV |
| ▸ | S53 | — | 0.016 | 6.044 eV |
| ▸ | S54 | — | 0.058 | 6.066 eV |
| ▸ | S55 | — | 0.054 | 6.106 eV |
| ▸ | S56 | — | 0.045 | 6.155 eV |
| ▸ | S57 | — | 0.005 | 6.174 eV |
| ▸ | S58 | — | 0.015 | 6.187 eV |
| ▸ | S59 | — | 0.012 | 6.197 eV |
| ▸ | S60 | — | 0.017 | 6.236 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -190005.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 15:35:24
Added 2026-09-15 09:21:55
Legacy ID None
System
Full Name 3-Fluoro-2-[17-(3-fluoro-2-pyridinyl)-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-nonaen-6-yl]pyridine
Short Name CID141655036
PubChem CID 141655036
Formula C28H12F2N2S2Se2
Mass 636.5 u
Point Group C1
Orientation xz
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2228 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix