TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.111 | 2.676 eV |
| ▸ | S2 | A1 | 0.084 | 3.513 eV |
| ▸ | S3 | B2 | 0.001 | 3.888 eV |
| ▸ | S4 | B2 | 0.003 | 4.079 eV |
| ▸ | S5 | A1 | 1.492 | 4.687 eV |
| ▸ | S6 | A1 | 3.780 | 4.871 eV |
| ▸ | S7 | B2 | 0.015 | 4.924 eV |
| ▸ | S8 | B2 | 0.003 | 5.016 eV |
| ▸ | S9 | B2 | 0.001 | 5.337 eV |
| ▸ | S10 | B2 | 0.000 | 5.387 eV |
| ▸ | S11 | A1 | 0.335 | 5.554 eV |
| ▸ | S12 | B2 | 0.005 | 5.736 eV |
| ▸ | S13 | A1 | 0.046 | 5.874 eV |
| ▸ | S14 | B2 | 0.001 | 5.882 eV |
| ▸ | S15 | B1 | 0.000 | 6.026 eV |
| ▸ | S16 | B1 | 0.000 | 6.135 eV |
| ▸ | S17 | B2 | 0.320 | 6.208 eV |
| ▸ | S18 | A2 | 0.000 | 6.231 eV |
| ▸ | S19 | A1 | 0.007 | 6.292 eV |
| ▸ | S20 | A1 | 0.001 | 6.434 eV |
| ▸ | S21 | A2 | 0.000 | 6.436 eV |
| ▸ | S22 | B1 | 0.000 | 6.471 eV |
| ▸ | S23 | A1 | 0.003 | 6.504 eV |
| ▸ | S24 | B2 | 0.000 | 6.507 eV |
| ▸ | S25 | A2 | 0.000 | 6.588 eV |
| ▸ | S26 | A2 | 0.000 | 6.628 eV |
| ▸ | S27 | B1 | 0.000 | 6.658 eV |
| ▸ | S28 | B2 | 0.049 | 6.668 eV |
| ▸ | S29 | A2 | 0.000 | 6.779 eV |
| ▸ | S30 | A1 | 0.024 | 6.844 eV |
| ▸ | S31 | A1 | 0.009 | 6.873 eV |
| ▸ | S32 | B2 | 0.012 | 6.924 eV |
| ▸ | S33 | B2 | 0.024 | 7.048 eV |
| ▸ | S34 | A1 | 0.061 | 7.079 eV |
| ▸ | S35 | B1 | 0.009 | 7.082 eV |
| ▸ | S36 | A2 | 0.000 | 7.116 eV |
| ▸ | S37 | B2 | 0.032 | 7.122 eV |
| ▸ | S38 | B1 | 0.022 | 7.124 eV |
| ▸ | S39 | B2 | 0.003 | 7.211 eV |
| ▸ | S40 | B1 | 0.000 | 7.252 eV |
| ▸ | S41 | A1 | 0.001 | 7.323 eV |
| ▸ | S42 | A2 | 0.000 | 7.365 eV |
| ▸ | S43 | B1 | 0.002 | 7.422 eV |
| ▸ | S44 | A1 | 0.011 | 7.499 eV |
| ▸ | S45 | A2 | 0.000 | 7.526 eV |
| ▸ | S46 | A2 | 0.000 | 7.605 eV |
| ▸ | S47 | B1 | 0.002 | 7.681 eV |
| ▸ | S48 | A2 | 0.000 | 7.693 eV |
| ▸ | S49 | B2 | 0.000 | 7.701 eV |
| ▸ | S50 | A2 | 0.000 | 7.718 eV |
| ▸ | S51 | B1 | 0.007 | 7.734 eV |
| ▸ | S52 | B2 | 0.103 | 7.787 eV |
| ▸ | S53 | A2 | 0.000 | 7.800 eV |
| ▸ | S54 | B1 | 0.000 | 7.866 eV |
| ▸ | S55 | B1 | 0.000 | 7.874 eV |
| ▸ | S56 | A1 | 0.212 | 7.878 eV |
| ▸ | S57 | A1 | 0.007 | 7.940 eV |
| ▸ | S58 | A2 | 0.000 | 7.946 eV |
| ▸ | S59 | B2 | 0.009 | 7.970 eV |
| ▸ | S60 | B1 | 0.000 | 7.996 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33562.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:21:15
Added 2026-09-14 07:38:44
Legacy ID None
System
Full Name 7,8-Difluoro-19,21-dioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{16,24}.0^{18,22}]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
Short Name CID140097857
PubChem CID 140097857
Formula C23H12F2O2
Mass 358.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1871 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix