TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.557 | 3.117 eV |
| ▸ | S2 | Bu | 0.013 | 3.574 eV |
| ▸ | S3 | Ag | 0.000 | 3.842 eV |
| ▸ | S4 | Ag | 0.000 | 4.106 eV |
| ▸ | S5 | Bu | 0.030 | 4.248 eV |
| ▸ | S6 | Ag | 0.000 | 4.318 eV |
| ▸ | S7 | Bu | 0.005 | 4.539 eV |
| ▸ | S8 | Ag | 0.000 | 4.549 eV |
| ▸ | S9 | Ag | 0.000 | 4.688 eV |
| ▸ | S10 | Bu | 1.447 | 4.689 eV |
| ▸ | S11 | Ag | 0.000 | 4.899 eV |
| ▸ | S12 | Bu | 0.417 | 4.992 eV |
| ▸ | S13 | Ag | 0.000 | 5.111 eV |
| ▸ | S14 | Bu | 0.103 | 5.131 eV |
| ▸ | S15 | Bu | 0.420 | 5.249 eV |
| ▸ | S16 | Bu | 0.159 | 5.366 eV |
| ▸ | S17 | Ag | 0.000 | 5.385 eV |
| ▸ | S18 | Bu | 0.054 | 5.410 eV |
| ▸ | S19 | Ag | 0.000 | 5.544 eV |
| ▸ | S20 | Bu | 0.005 | 5.653 eV |
| ▸ | S21 | Ag | 0.000 | 5.702 eV |
| ▸ | S22 | Ag | 0.000 | 5.717 eV |
| ▸ | S23 | Bu | 0.057 | 5.849 eV |
| ▸ | S24 | Ag | 0.000 | 5.919 eV |
| ▸ | S25 | Bu | 0.641 | 5.922 eV |
| ▸ | S26 | Ag | 0.000 | 5.963 eV |
| ▸ | S27 | Ag | 0.000 | 6.019 eV |
| ▸ | S28 | Bu | 0.375 | 6.062 eV |
| ▸ | S29 | Bu | 0.274 | 6.070 eV |
| ▸ | S30 | Ag | 0.000 | 6.198 eV |
| ▸ | S31 | Bg | 0.000 | 6.212 eV |
| ▸ | S32 | Bu | 0.073 | 6.232 eV |
| ▸ | S33 | Bu | 0.665 | 6.283 eV |
| ▸ | S34 | Ag | 0.000 | 6.350 eV |
| ▸ | S35 | Bu | 0.204 | 6.384 eV |
| ▸ | S36 | Ag | 0.000 | 6.401 eV |
| ▸ | S37 | Bg | 0.000 | 6.422 eV |
| ▸ | S38 | Bu | 0.052 | 6.438 eV |
| ▸ | S39 | Ag | 0.000 | 6.528 eV |
| ▸ | S40 | Ag | 0.000 | 6.601 eV |
| ▸ | S41 | Ag | 0.000 | 6.657 eV |
| ▸ | S42 | Bu | 0.257 | 6.689 eV |
| ▸ | S43 | Au | 0.000 | 6.702 eV |
| ▸ | S44 | Ag | 0.000 | 6.753 eV |
| ▸ | S45 | Au | 0.000 | 6.769 eV |
| ▸ | S46 | Bu | 1.519 | 6.770 eV |
| ▸ | S47 | Bg | 0.000 | 6.788 eV |
| ▸ | S48 | Ag | 0.000 | 6.809 eV |
| ▸ | S49 | Bu | 1.079 | 6.864 eV |
| ▸ | S50 | Au | 0.001 | 6.902 eV |
| ▸ | S51 | Bg | 0.000 | 6.904 eV |
| ▸ | S52 | Ag | 0.000 | 6.906 eV |
| ▸ | S53 | Bu | 0.934 | 7.010 eV |
| ▸ | S54 | Bu | 0.159 | 7.031 eV |
| ▸ | S55 | Au | 0.003 | 7.049 eV |
| ▸ | S56 | Ag | 0.000 | 7.114 eV |
| ▸ | S57 | Bu | 0.039 | 7.142 eV |
| ▸ | S58 | Ag | 0.000 | 7.173 eV |
| ▸ | S59 | Bu | 0.423 | 7.221 eV |
| ▸ | S60 | Au | 0.001 | 7.236 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40908.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:01:43
Added 2026-09-14 07:19:45
Legacy ID None
System
Full Name 14,31-Difluorodecacyclo[16.16.0.0^{2,11}.0^{3,8}.0^{4,33}.0^{12,17}.0^{16,21}.0^{19,28}.0^{20,25}.0^{29,34}]tetratriaconta-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20(25),21,23,26,29,31,33-heptadecaene
Short Name CID122207841
PubChem CID 122207841
Formula C34H14F2
Mass 460.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1834 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix