TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.022 | 4.084 eV |
| ▸ | S2 | — | 0.093 | 4.200 eV |
| ▸ | S3 | — | 0.024 | 4.498 eV |
| ▸ | S4 | — | 0.115 | 4.983 eV |
| ▸ | S5 | — | 0.948 | 5.007 eV |
| ▸ | S6 | — | 0.365 | 5.128 eV |
| ▸ | S7 | — | 0.026 | 5.260 eV |
| ▸ | S8 | — | 0.922 | 5.513 eV |
| ▸ | S9 | — | 0.069 | 5.585 eV |
| ▸ | S10 | — | 0.225 | 5.717 eV |
| ▸ | S11 | — | 0.065 | 5.829 eV |
| ▸ | S12 | — | 0.008 | 5.954 eV |
| ▸ | S13 | — | 0.016 | 6.053 eV |
| ▸ | S14 | — | 0.004 | 6.235 eV |
| ▸ | S15 | — | 0.049 | 6.355 eV |
| ▸ | S16 | — | 0.017 | 6.413 eV |
| ▸ | S17 | — | 0.003 | 6.543 eV |
| ▸ | S18 | — | 0.308 | 6.681 eV |
| ▸ | S19 | — | 0.063 | 6.718 eV |
| ▸ | S20 | — | 0.098 | 6.806 eV |
| ▸ | S21 | — | 0.653 | 6.859 eV |
| ▸ | S22 | — | 0.076 | 6.914 eV |
| ▸ | S23 | — | 0.029 | 6.960 eV |
| ▸ | S24 | — | 0.006 | 7.045 eV |
| ▸ | S25 | — | 0.017 | 7.090 eV |
| ▸ | S26 | — | 0.001 | 7.115 eV |
| ▸ | S27 | — | 0.122 | 7.146 eV |
| ▸ | S28 | — | 0.019 | 7.165 eV |
| ▸ | S29 | — | 0.182 | 7.201 eV |
| ▸ | S30 | — | 0.028 | 7.262 eV |
| ▸ | S31 | — | 0.043 | 7.301 eV |
| ▸ | S32 | — | 0.086 | 7.343 eV |
| ▸ | S33 | — | 0.056 | 7.372 eV |
| ▸ | S34 | — | 0.043 | 7.396 eV |
| ▸ | S35 | — | 0.309 | 7.442 eV |
| ▸ | S36 | — | 0.088 | 7.468 eV |
| ▸ | S37 | — | 0.275 | 7.479 eV |
| ▸ | S38 | — | 0.024 | 7.503 eV |
| ▸ | S39 | — | 0.052 | 7.535 eV |
| ▸ | S40 | — | 0.005 | 7.581 eV |
| ▸ | S41 | — | 0.022 | 7.628 eV |
| ▸ | S42 | — | 0.079 | 7.638 eV |
| ▸ | S43 | — | 0.017 | 7.681 eV |
| ▸ | S44 | — | 0.056 | 7.702 eV |
| ▸ | S45 | — | 0.046 | 7.731 eV |
| ▸ | S46 | — | 0.088 | 7.740 eV |
| ▸ | S47 | — | 0.100 | 7.755 eV |
| ▸ | S48 | — | 0.032 | 7.822 eV |
| ▸ | S49 | — | 0.058 | 7.851 eV |
| ▸ | S50 | — | 0.082 | 7.908 eV |
| ▸ | S51 | — | 0.007 | 7.942 eV |
| ▸ | S52 | — | 0.031 | 8.009 eV |
| ▸ | S53 | — | 0.203 | 8.016 eV |
| ▸ | S54 | — | 0.003 | 8.029 eV |
| ▸ | S55 | — | 0.057 | 8.072 eV |
| ▸ | S56 | — | 0.051 | 8.104 eV |
| ▸ | S57 | — | 0.021 | 8.115 eV |
| ▸ | S58 | — | 0.174 | 8.139 eV |
| ▸ | S59 | — | 0.016 | 8.158 eV |
| ▸ | S60 | — | 0.051 | 8.174 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25730.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:58:24
Added 2026-09-10 20:41:43
Legacy ID None
System
Full Name 21-Fluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
Short Name CID168330026
PubChem CID 168330026
Formula C22H13F
Mass 296.3 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 |
|---|---|---|---|---|---|---|---|
| 1509 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix