TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.049 | 3.760 eV |
| ▸ | S2 | A' | 0.321 | 3.839 eV |
| ▸ | S3 | A' | 0.010 | 4.402 eV |
| ▸ | S4 | A' | 0.045 | 4.759 eV |
| ▸ | S5 | A' | 0.570 | 4.981 eV |
| ▸ | S6 | A' | 0.538 | 5.096 eV |
| ▸ | S7 | A' | 0.324 | 5.118 eV |
| ▸ | S8 | A' | 0.030 | 5.257 eV |
| ▸ | S9 | A' | 0.072 | 5.310 eV |
| ▸ | S10 | A' | 0.043 | 5.487 eV |
| ▸ | S11 | A' | 0.006 | 5.750 eV |
| ▸ | S12 | A' | 0.103 | 5.798 eV |
| ▸ | S13 | A' | 0.027 | 5.979 eV |
| ▸ | S14 | A' | 0.016 | 6.137 eV |
| ▸ | S15 | A' | 0.122 | 6.252 eV |
| ▸ | S16 | A" | 0.000 | 6.261 eV |
| ▸ | S17 | A' | 0.021 | 6.303 eV |
| ▸ | S18 | A' | 0.174 | 6.412 eV |
| ▸ | S19 | A' | 0.518 | 6.535 eV |
| ▸ | S20 | A' | 0.104 | 6.649 eV |
| ▸ | S21 | A" | 0.000 | 6.660 eV |
| ▸ | S22 | A' | 0.056 | 6.692 eV |
| ▸ | S23 | A" | 0.000 | 6.744 eV |
| ▸ | S24 | A' | 0.345 | 6.917 eV |
| ▸ | S25 | A" | 0.000 | 6.952 eV |
| ▸ | S26 | A' | 1.616 | 6.958 eV |
| ▸ | S27 | A" | 0.000 | 6.979 eV |
| ▸ | S28 | A' | 0.122 | 7.016 eV |
| ▸ | S29 | A' | 0.008 | 7.122 eV |
| ▸ | S30 | A" | 0.000 | 7.187 eV |
| ▸ | S31 | A' | 0.159 | 7.198 eV |
| ▸ | S32 | A" | 0.000 | 7.204 eV |
| ▸ | S33 | A" | 0.000 | 7.218 eV |
| ▸ | S34 | A' | 0.253 | 7.241 eV |
| ▸ | S35 | A" | 0.000 | 7.276 eV |
| ▸ | S36 | A" | 0.002 | 7.312 eV |
| ▸ | S37 | A' | 0.240 | 7.368 eV |
| ▸ | S38 | A' | 0.209 | 7.392 eV |
| ▸ | S39 | A' | 1.366 | 7.466 eV |
| ▸ | S40 | A" | 0.000 | 7.499 eV |
| ▸ | S41 | A" | 0.001 | 7.559 eV |
| ▸ | S42 | A' | 0.022 | 7.574 eV |
| ▸ | S43 | A" | 0.003 | 7.618 eV |
| ▸ | S44 | A" | 0.002 | 7.651 eV |
| ▸ | S45 | A' | 0.013 | 7.674 eV |
| ▸ | S46 | A" | 0.000 | 7.696 eV |
| ▸ | S47 | A" | 0.000 | 7.712 eV |
| ▸ | S48 | A' | 0.076 | 7.712 eV |
| ▸ | S49 | A" | 0.000 | 7.758 eV |
| ▸ | S50 | A' | 0.287 | 7.823 eV |
| ▸ | S51 | A" | 0.002 | 7.867 eV |
| ▸ | S52 | A" | 0.003 | 7.883 eV |
| ▸ | S53 | A" | 0.000 | 7.905 eV |
| ▸ | S54 | A' | 0.024 | 7.913 eV |
| ▸ | S55 | A" | 0.000 | 7.934 eV |
| ▸ | S56 | A" | 0.001 | 7.957 eV |
| ▸ | S57 | A' | 0.046 | 7.971 eV |
| ▸ | S58 | A" | 0.000 | 8.055 eV |
| ▸ | S59 | A' | 0.021 | 8.074 eV |
| ▸ | S60 | A" | 0.000 | 8.075 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38206.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:05:51
Added 2026-09-10 20:33:42
Legacy ID None
System
Full Name 2-Chloro-22-fluorohexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
Short Name CID134981969
PubChem CID 134981969
Formula C22H10ClF
Mass 328.8 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1481 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix