TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.126 | 3.223 eV |
| ▸ | S2 | A' | 0.168 | 3.662 eV |
| ▸ | S3 | A' | 0.206 | 3.847 eV |
| ▸ | S4 | A' | 0.433 | 4.165 eV |
| ▸ | S5 | A' | 0.044 | 4.454 eV |
| ▸ | S6 | A' | 0.252 | 4.589 eV |
| ▸ | S7 | A' | 0.151 | 4.830 eV |
| ▸ | S8 | A' | 0.043 | 5.004 eV |
| ▸ | S9 | A' | 0.009 | 5.071 eV |
| ▸ | S10 | A' | 0.001 | 5.203 eV |
| ▸ | S11 | A' | 0.145 | 5.307 eV |
| ▸ | S12 | A' | 0.634 | 5.495 eV |
| ▸ | S13 | A' | 0.204 | 5.533 eV |
| ▸ | S14 | A' | 0.074 | 5.758 eV |
| ▸ | S15 | A' | 0.149 | 5.871 eV |
| ▸ | S16 | A' | 0.225 | 5.888 eV |
| ▸ | S17 | A' | 0.469 | 6.067 eV |
| ▸ | S18 | A' | 0.111 | 6.243 eV |
| ▸ | S19 | A" | 0.000 | 6.260 eV |
| ▸ | S20 | A" | 0.000 | 6.341 eV |
| ▸ | S21 | A' | 0.132 | 6.379 eV |
| ▸ | S22 | A' | 0.143 | 6.410 eV |
| ▸ | S23 | A' | 0.461 | 6.490 eV |
| ▸ | S24 | A' | 0.361 | 6.581 eV |
| ▸ | S25 | A' | 0.220 | 6.625 eV |
| ▸ | S26 | A" | 0.001 | 6.645 eV |
| ▸ | S27 | A' | 0.053 | 6.682 eV |
| ▸ | S28 | A' | 0.063 | 6.704 eV |
| ▸ | S29 | A' | 0.051 | 6.757 eV |
| ▸ | S30 | A" | 0.000 | 6.852 eV |
| ▸ | S31 | A' | 0.135 | 6.887 eV |
| ▸ | S32 | A' | 0.654 | 6.915 eV |
| ▸ | S33 | A' | 0.105 | 7.005 eV |
| ▸ | S34 | A" | 0.002 | 7.010 eV |
| ▸ | S35 | A" | 0.000 | 7.044 eV |
| ▸ | S36 | A' | 0.218 | 7.108 eV |
| ▸ | S37 | A' | 0.063 | 7.154 eV |
| ▸ | S38 | A" | 0.000 | 7.209 eV |
| ▸ | S39 | A' | 0.108 | 7.248 eV |
| ▸ | S40 | A" | 0.000 | 7.249 eV |
| ▸ | S41 | A' | 0.178 | 7.325 eV |
| ▸ | S42 | A" | 0.000 | 7.331 eV |
| ▸ | S43 | A' | 0.092 | 7.371 eV |
| ▸ | S44 | A" | 0.000 | 7.440 eV |
| ▸ | S45 | A" | 0.002 | 7.451 eV |
| ▸ | S46 | A' | 0.079 | 7.470 eV |
| ▸ | S47 | A" | 0.000 | 7.502 eV |
| ▸ | S48 | A' | 0.265 | 7.507 eV |
| ▸ | S49 | A" | 0.000 | 7.537 eV |
| ▸ | S50 | A' | 0.358 | 7.629 eV |
| ▸ | S51 | A" | 0.000 | 7.632 eV |
| ▸ | S52 | A' | 0.106 | 7.643 eV |
| ▸ | S53 | A" | 0.001 | 7.650 eV |
| ▸ | S54 | A" | 0.001 | 7.674 eV |
| ▸ | S55 | A" | 0.000 | 7.685 eV |
| ▸ | S56 | A' | 0.132 | 7.710 eV |
| ▸ | S57 | A' | 0.371 | 7.746 eV |
| ▸ | S58 | A" | 0.000 | 7.747 eV |
| ▸ | S59 | A" | 0.004 | 7.770 eV |
| ▸ | S60 | A" | 0.000 | 7.812 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32578.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:39:11
Added 2026-09-14 07:46:18
Legacy ID None
System
Full Name 6,8-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 CID163533063
PubChem CID 163533063
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 |
|---|---|---|---|---|---|---|---|
| 1887 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix