TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.143 | 3.279 eV |
| ▸ | S2 | A | 0.064 | 3.508 eV |
| ▸ | S3 | A | 0.644 | 4.042 eV |
| ▸ | S4 | A | 0.493 | 4.188 eV |
| ▸ | S5 | B | 0.039 | 4.266 eV |
| ▸ | S6 | B | 0.025 | 4.503 eV |
| ▸ | S7 | B | 0.289 | 4.567 eV |
| ▸ | S8 | B | 0.005 | 4.745 eV |
| ▸ | S9 | A | 0.421 | 4.819 eV |
| ▸ | S10 | B | 0.026 | 4.870 eV |
| ▸ | S11 | B | 0.046 | 4.959 eV |
| ▸ | S12 | A | 0.229 | 4.975 eV |
| ▸ | S13 | A | 0.068 | 5.054 eV |
| ▸ | S14 | B | 0.008 | 5.083 eV |
| ▸ | S15 | A | 0.156 | 5.126 eV |
| ▸ | S16 | A | 0.001 | 5.194 eV |
| ▸ | S17 | B | 0.037 | 5.245 eV |
| ▸ | S18 | A | 1.009 | 5.257 eV |
| ▸ | S19 | B | 0.038 | 5.316 eV |
| ▸ | S20 | A | 0.118 | 5.478 eV |
| ▸ | S21 | B | 0.043 | 5.488 eV |
| ▸ | S22 | A | 0.009 | 5.517 eV |
| ▸ | S23 | B | 0.082 | 5.527 eV |
| ▸ | S24 | B | 0.072 | 5.692 eV |
| ▸ | S25 | A | 0.108 | 5.701 eV |
| ▸ | S26 | A | 0.110 | 5.758 eV |
| ▸ | S27 | B | 0.006 | 5.792 eV |
| ▸ | S28 | B | 0.016 | 5.849 eV |
| ▸ | S29 | A | 0.140 | 5.861 eV |
| ▸ | S30 | B | 0.004 | 5.876 eV |
| ▸ | S31 | A | 0.145 | 5.880 eV |
| ▸ | S32 | B | 0.163 | 5.970 eV |
| ▸ | S33 | A | 0.068 | 5.982 eV |
| ▸ | S34 | A | 0.034 | 6.049 eV |
| ▸ | S35 | B | 0.010 | 6.080 eV |
| ▸ | S36 | B | 0.308 | 6.141 eV |
| ▸ | S37 | B | 0.101 | 6.181 eV |
| ▸ | S38 | A | 0.004 | 6.242 eV |
| ▸ | S39 | B | 0.082 | 6.263 eV |
| ▸ | S40 | A | 0.048 | 6.318 eV |
| ▸ | S41 | B | 0.025 | 6.325 eV |
| ▸ | S42 | A | 0.009 | 6.365 eV |
| ▸ | S43 | B | 0.055 | 6.367 eV |
| ▸ | S44 | A | 0.227 | 6.416 eV |
| ▸ | S45 | B | 0.626 | 6.431 eV |
| ▸ | S46 | B | 0.037 | 6.476 eV |
| ▸ | S47 | A | 0.038 | 6.479 eV |
| ▸ | S48 | A | 0.015 | 6.495 eV |
| ▸ | S49 | B | 0.038 | 6.516 eV |
| ▸ | S50 | A | 0.000 | 6.566 eV |
| ▸ | S51 | A | 0.002 | 6.593 eV |
| ▸ | S52 | A | 0.008 | 6.598 eV |
| ▸ | S53 | A | 0.002 | 6.631 eV |
| ▸ | S54 | B | 0.454 | 6.659 eV |
| ▸ | S55 | B | 0.083 | 6.675 eV |
| ▸ | S56 | A | 0.001 | 6.702 eV |
| ▸ | S57 | A | 0.022 | 6.748 eV |
| ▸ | S58 | B | 0.415 | 6.783 eV |
| ▸ | S59 | A | 0.083 | 6.795 eV |
| ▸ | S60 | B | 0.009 | 6.815 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -47257.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:32:31
Added 2026-09-15 10:24:22
Legacy ID None
System
Full Name 8,9-Difluoro-3,14-diphenylheptacyclo[14.10.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{20,28}.0^{23,27}]octacosa-1(26),2,4(13),5,7,9,11,14,16,18,20(28),21,23(27),24-tetradecaene
Short Name CID57688972
PubChem CID 57688972
Formula C40H22F2
Mass 540.6 u
Point Group C2
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 2294 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix