TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.092 | 3.981 eV |
| ▸ | S2 | B | 0.105 | 4.033 eV |
| ▸ | S3 | A | 0.000 | 4.334 eV |
| ▸ | S4 | B | 0.879 | 4.761 eV |
| ▸ | S5 | B | 0.212 | 4.895 eV |
| ▸ | S6 | A | 0.005 | 4.993 eV |
| ▸ | S7 | A | 0.016 | 5.064 eV |
| ▸ | S8 | B | 0.041 | 5.066 eV |
| ▸ | S9 | A | 0.006 | 5.160 eV |
| ▸ | S10 | B | 1.181 | 5.330 eV |
| ▸ | S11 | B | 0.140 | 5.523 eV |
| ▸ | S12 | A | 0.093 | 5.559 eV |
| ▸ | S13 | A | 0.153 | 5.762 eV |
| ▸ | S14 | B | 0.046 | 5.880 eV |
| ▸ | S15 | A | 0.000 | 5.907 eV |
| ▸ | S16 | A | 0.003 | 5.977 eV |
| ▸ | S17 | A | 0.037 | 6.038 eV |
| ▸ | S18 | B | 0.010 | 6.096 eV |
| ▸ | S19 | B | 0.086 | 6.123 eV |
| ▸ | S20 | A | 0.000 | 6.260 eV |
| ▸ | S21 | B | 0.191 | 6.400 eV |
| ▸ | S22 | A | 0.002 | 6.423 eV |
| ▸ | S23 | B | 0.004 | 6.522 eV |
| ▸ | S24 | A | 0.002 | 6.610 eV |
| ▸ | S25 | A | 0.005 | 6.615 eV |
| ▸ | S26 | B | 0.029 | 6.714 eV |
| ▸ | S27 | A | 0.050 | 6.823 eV |
| ▸ | S28 | B | 0.619 | 6.867 eV |
| ▸ | S29 | A | 0.008 | 6.891 eV |
| ▸ | S30 | B | 0.929 | 6.943 eV |
| ▸ | S31 | B | 0.103 | 6.985 eV |
| ▸ | S32 | A | 0.009 | 7.017 eV |
| ▸ | S33 | A | 0.003 | 7.045 eV |
| ▸ | S34 | B | 0.108 | 7.064 eV |
| ▸ | S35 | A | 0.000 | 7.079 eV |
| ▸ | S36 | B | 0.109 | 7.095 eV |
| ▸ | S37 | B | 0.146 | 7.166 eV |
| ▸ | S38 | B | 0.390 | 7.241 eV |
| ▸ | S39 | B | 0.179 | 7.266 eV |
| ▸ | S40 | A | 0.003 | 7.305 eV |
| ▸ | S41 | A | 0.025 | 7.333 eV |
| ▸ | S42 | B | 0.502 | 7.392 eV |
| ▸ | S43 | A | 0.000 | 7.430 eV |
| ▸ | S44 | B | 0.060 | 7.440 eV |
| ▸ | S45 | A | 0.000 | 7.458 eV |
| ▸ | S46 | B | 0.119 | 7.469 eV |
| ▸ | S47 | A | 0.008 | 7.477 eV |
| ▸ | S48 | A | 0.004 | 7.521 eV |
| ▸ | S49 | B | 0.011 | 7.544 eV |
| ▸ | S50 | A | 0.025 | 7.565 eV |
| ▸ | S51 | B | 0.148 | 7.574 eV |
| ▸ | S52 | A | 0.003 | 7.584 eV |
| ▸ | S53 | B | 0.109 | 7.624 eV |
| ▸ | S54 | B | 0.026 | 7.648 eV |
| ▸ | S55 | A | 0.022 | 7.660 eV |
| ▸ | S56 | B | 0.025 | 7.683 eV |
| ▸ | S57 | B | 0.103 | 7.690 eV |
| ▸ | S58 | A | 0.000 | 7.705 eV |
| ▸ | S59 | A | 0.001 | 7.735 eV |
| ▸ | S60 | B | 0.004 | 7.801 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32611.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:08:37
Added 2026-09-14 07:56:17
Legacy ID None
System
Full Name 4,17-Difluorohexacyclo[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(20),16,18,21,23,25-tridecaene
Short Name CID23726798
PubChem CID 23726798
Formula C26H14F2
Mass 364.4 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1904 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix