TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.088 | 3.122 eV |
| ▸ | S2 | A' | 0.092 | 3.623 eV |
| ▸ | S3 | A' | 0.226 | 3.825 eV |
| ▸ | S4 | A' | 0.365 | 4.139 eV |
| ▸ | S5 | A' | 0.222 | 4.378 eV |
| ▸ | S6 | A' | 0.151 | 4.613 eV |
| ▸ | S7 | A' | 0.231 | 4.841 eV |
| ▸ | S8 | A' | 0.039 | 5.048 eV |
| ▸ | S9 | A' | 0.319 | 5.183 eV |
| ▸ | S10 | A' | 0.318 | 5.252 eV |
| ▸ | S11 | A' | 0.072 | 5.355 eV |
| ▸ | S12 | A' | 0.310 | 5.496 eV |
| ▸ | S13 | A' | 0.193 | 5.593 eV |
| ▸ | S14 | A' | 0.020 | 5.694 eV |
| ▸ | S15 | A' | 0.037 | 5.857 eV |
| ▸ | S16 | A' | 0.170 | 5.976 eV |
| ▸ | S17 | A' | 0.180 | 6.058 eV |
| ▸ | S18 | A" | 0.000 | 6.210 eV |
| ▸ | S19 | A' | 0.057 | 6.280 eV |
| ▸ | S20 | A" | 0.000 | 6.293 eV |
| ▸ | S21 | A' | 0.152 | 6.321 eV |
| ▸ | S22 | A' | 0.420 | 6.405 eV |
| ▸ | S23 | A' | 0.378 | 6.535 eV |
| ▸ | S24 | A" | 0.000 | 6.583 eV |
| ▸ | S25 | A' | 0.358 | 6.625 eV |
| ▸ | S26 | A' | 0.204 | 6.664 eV |
| ▸ | S27 | A' | 0.254 | 6.710 eV |
| ▸ | S28 | A" | 0.001 | 6.738 eV |
| ▸ | S29 | A' | 0.011 | 6.744 eV |
| ▸ | S30 | A' | 0.284 | 6.793 eV |
| ▸ | S31 | A' | 0.655 | 6.894 eV |
| ▸ | S32 | A' | 0.196 | 6.902 eV |
| ▸ | S33 | A' | 0.073 | 7.000 eV |
| ▸ | S34 | A' | 0.143 | 7.072 eV |
| ▸ | S35 | A' | 0.003 | 7.130 eV |
| ▸ | S36 | A" | 0.000 | 7.137 eV |
| ▸ | S37 | A" | 0.001 | 7.143 eV |
| ▸ | S38 | A" | 0.001 | 7.191 eV |
| ▸ | S39 | A' | 0.040 | 7.209 eV |
| ▸ | S40 | A" | 0.000 | 7.287 eV |
| ▸ | S41 | A' | 0.068 | 7.292 eV |
| ▸ | S42 | A' | 0.117 | 7.400 eV |
| ▸ | S43 | A" | 0.001 | 7.454 eV |
| ▸ | S44 | A" | 0.000 | 7.455 eV |
| ▸ | S45 | A' | 0.162 | 7.480 eV |
| ▸ | S46 | A" | 0.001 | 7.510 eV |
| ▸ | S47 | A" | 0.000 | 7.529 eV |
| ▸ | S48 | A' | 0.045 | 7.553 eV |
| ▸ | S49 | A' | 0.048 | 7.621 eV |
| ▸ | S50 | A" | 0.001 | 7.638 eV |
| ▸ | S51 | A' | 0.403 | 7.664 eV |
| ▸ | S52 | A" | 0.000 | 7.680 eV |
| ▸ | S53 | A' | 0.034 | 7.723 eV |
| ▸ | S54 | A" | 0.001 | 7.735 eV |
| ▸ | S55 | A' | 0.086 | 7.737 eV |
| ▸ | S56 | A" | 0.000 | 7.765 eV |
| ▸ | S57 | A" | 0.000 | 7.799 eV |
| ▸ | S58 | A' | 0.652 | 7.816 eV |
| ▸ | S59 | A" | 0.001 | 7.821 eV |
| ▸ | S60 | A" | 0.000 | 7.850 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32579.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:34:13
Added 2026-09-14 07:45:54
Legacy ID None
System
Full Name 5,9-Difluoroheptacyclo[12.10.1.1^{3,7}.0^{2,12}.0^{15,20}.0^{21,25}.0^{11,26}]hexacosa-1(24),2(12),3,5,7,9,11(26),13,15,17,19,21(25),22-tridecaene
Short Name CID163517151
PubChem CID 163517151
Formula C26H12F2
Mass 362.4 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1886 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix