TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.752 | 3.834 eV |
| ▸ | S2 | A' | 0.860 | 3.954 eV |
| ▸ | S3 | A' | 0.062 | 3.991 eV |
| ▸ | S4 | A' | 0.012 | 4.071 eV |
| ▸ | S5 | A' | 2.118 | 4.106 eV |
| ▸ | S6 | A" | 0.000 | 4.230 eV |
| ▸ | S7 | A' | 0.044 | 4.384 eV |
| ▸ | S8 | A' | 0.112 | 4.426 eV |
| ▸ | S9 | A' | 0.017 | 4.642 eV |
| ▸ | S10 | A" | 0.000 | 4.649 eV |
| ▸ | S11 | A" | 0.000 | 4.649 eV |
| ▸ | S12 | A' | 0.323 | 4.721 eV |
| ▸ | S13 | A" | 0.000 | 4.802 eV |
| ▸ | S14 | A' | 0.012 | 4.879 eV |
| ▸ | S15 | A" | 0.000 | 4.896 eV |
| ▸ | S16 | A' | 0.066 | 5.022 eV |
| ▸ | S17 | A" | 0.000 | 5.051 eV |
| ▸ | S18 | A' | 0.142 | 5.129 eV |
| ▸ | S19 | A' | 0.183 | 5.186 eV |
| ▸ | S20 | A' | 0.088 | 5.263 eV |
| ▸ | S21 | A' | 0.079 | 5.316 eV |
| ▸ | S22 | A" | 0.000 | 5.323 eV |
| ▸ | S23 | A' | 0.005 | 5.353 eV |
| ▸ | S24 | A' | 0.329 | 5.439 eV |
| ▸ | S25 | A' | 0.064 | 5.488 eV |
| ▸ | S26 | A" | 0.000 | 5.524 eV |
| ▸ | S27 | A' | 0.307 | 5.536 eV |
| ▸ | S28 | A' | 0.007 | 5.612 eV |
| ▸ | S29 | A" | 0.000 | 5.630 eV |
| ▸ | S30 | A' | 0.057 | 5.686 eV |
| ▸ | S31 | A' | 0.037 | 5.710 eV |
| ▸ | S32 | A' | 0.002 | 5.743 eV |
| ▸ | S33 | A' | 0.017 | 5.824 eV |
| ▸ | S34 | A' | 0.003 | 5.858 eV |
| ▸ | S35 | A" | 0.000 | 5.888 eV |
| ▸ | S36 | A' | 0.019 | 5.895 eV |
| ▸ | S37 | A' | 0.002 | 5.938 eV |
| ▸ | S38 | A" | 0.000 | 6.007 eV |
| ▸ | S39 | A" | 0.000 | 6.029 eV |
| ▸ | S40 | A' | 0.009 | 6.073 eV |
| ▸ | S41 | A' | 0.007 | 6.082 eV |
| ▸ | S42 | A" | 0.000 | 6.082 eV |
| ▸ | S43 | A' | 0.015 | 6.118 eV |
| ▸ | S44 | A' | 0.026 | 6.140 eV |
| ▸ | S45 | A" | 0.000 | 6.142 eV |
| ▸ | S46 | A' | 0.260 | 6.200 eV |
| ▸ | S47 | A' | 0.018 | 6.223 eV |
| ▸ | S48 | A" | 0.000 | 6.224 eV |
| ▸ | S49 | A' | 0.137 | 6.271 eV |
| ▸ | S50 | A' | 0.087 | 6.290 eV |
| ▸ | S51 | A' | 0.151 | 6.315 eV |
| ▸ | S52 | A' | 0.000 | 6.358 eV |
| ▸ | S53 | A' | 0.110 | 6.392 eV |
| ▸ | S54 | A" | 0.002 | 6.417 eV |
| ▸ | S55 | A' | 0.036 | 6.419 eV |
| ▸ | S56 | A' | 0.007 | 6.438 eV |
| ▸ | S57 | A' | 0.158 | 6.508 eV |
| ▸ | S58 | A' | 0.077 | 6.532 eV |
| ▸ | S59 | A" | 0.000 | 6.545 eV |
| ▸ | S60 | A' | 0.208 | 6.559 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -217657.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 17:59:59
Added 2026-09-15 09:27:33
Legacy ID None
System
Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-7,11,18,22-tetrathiahexacyclo[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 CID141655051
PubChem CID 141655051
Formula C34H13F3S4Se2
Mass 764.7 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2235 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix