TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.107 | 3.969 eV |
| ▸ | S2 | — | 0.085 | 3.986 eV |
| ▸ | S3 | — | 0.008 | 4.323 eV |
| ▸ | S4 | — | 1.123 | 4.771 eV |
| ▸ | S5 | — | 0.008 | 4.925 eV |
| ▸ | S6 | — | 0.009 | 4.998 eV |
| ▸ | S7 | — | 0.022 | 5.052 eV |
| ▸ | S8 | — | 0.013 | 5.121 eV |
| ▸ | S9 | — | 0.023 | 5.166 eV |
| ▸ | S10 | — | 0.808 | 5.280 eV |
| ▸ | S11 | — | 0.437 | 5.341 eV |
| ▸ | S12 | — | 0.010 | 5.654 eV |
| ▸ | S13 | — | 0.253 | 5.727 eV |
| ▸ | S14 | — | 0.091 | 5.860 eV |
| ▸ | S15 | — | 0.010 | 5.894 eV |
| ▸ | S16 | — | 0.029 | 5.943 eV |
| ▸ | S17 | — | 0.018 | 6.051 eV |
| ▸ | S18 | — | 0.009 | 6.121 eV |
| ▸ | S19 | — | 0.006 | 6.164 eV |
| ▸ | S20 | — | 0.022 | 6.243 eV |
| ▸ | S21 | — | 0.044 | 6.291 eV |
| ▸ | S22 | — | 0.048 | 6.409 eV |
| ▸ | S23 | — | 0.015 | 6.522 eV |
| ▸ | S24 | — | 0.053 | 6.529 eV |
| ▸ | S25 | — | 0.018 | 6.608 eV |
| ▸ | S26 | — | 0.042 | 6.746 eV |
| ▸ | S27 | — | 0.104 | 6.789 eV |
| ▸ | S28 | — | 0.368 | 6.834 eV |
| ▸ | S29 | — | 0.269 | 6.873 eV |
| ▸ | S30 | — | 0.325 | 6.915 eV |
| ▸ | S31 | — | 0.442 | 6.926 eV |
| ▸ | S32 | — | 0.255 | 6.948 eV |
| ▸ | S33 | — | 0.091 | 6.996 eV |
| ▸ | S34 | — | 0.016 | 7.061 eV |
| ▸ | S35 | — | 0.018 | 7.076 eV |
| ▸ | S36 | — | 0.113 | 7.085 eV |
| ▸ | S37 | — | 0.073 | 7.118 eV |
| ▸ | S38 | — | 0.021 | 7.160 eV |
| ▸ | S39 | — | 0.022 | 7.189 eV |
| ▸ | S40 | — | 0.006 | 7.247 eV |
| ▸ | S41 | — | 0.054 | 7.267 eV |
| ▸ | S42 | — | 0.091 | 7.301 eV |
| ▸ | S43 | — | 0.110 | 7.328 eV |
| ▸ | S44 | — | 0.129 | 7.340 eV |
| ▸ | S45 | — | 0.200 | 7.385 eV |
| ▸ | S46 | — | 0.092 | 7.408 eV |
| ▸ | S47 | — | 0.493 | 7.446 eV |
| ▸ | S48 | — | 0.031 | 7.475 eV |
| ▸ | S49 | — | 0.015 | 7.487 eV |
| ▸ | S50 | — | 0.018 | 7.524 eV |
| ▸ | S51 | — | 0.037 | 7.531 eV |
| ▸ | S52 | — | 0.056 | 7.585 eV |
| ▸ | S53 | — | 0.031 | 7.610 eV |
| ▸ | S54 | — | 0.009 | 7.632 eV |
| ▸ | S55 | — | 0.101 | 7.667 eV |
| ▸ | S56 | — | 0.027 | 7.698 eV |
| ▸ | S57 | — | 0.043 | 7.708 eV |
| ▸ | S58 | — | 0.043 | 7.717 eV |
| ▸ | S59 | — | 0.034 | 7.733 eV |
| ▸ | S60 | — | 0.010 | 7.757 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38013.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 06:59:00
Added 2026-09-14 07:12:42
Legacy ID None
System
Full Name 3,4,17,18-Tetrafluorohexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{15,20}.0^{21,26}]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
Short Name CID102474867
PubChem CID 102474867
Formula C26H12F4
Mass 400.4 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 |
|---|---|---|---|---|---|---|---|
| 1820 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix