TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.026 | 4.393 eV |
| ▸ | S2 | B2 | 0.002 | 4.664 eV |
| ▸ | S3 | B2 | 0.005 | 4.776 eV |
| ▸ | S4 | A1 | 0.053 | 4.917 eV |
| ▸ | S5 | A1 | 0.834 | 5.559 eV |
| ▸ | S6 | B2 | 1.168 | 5.562 eV |
| ▸ | S7 | A1 | 0.283 | 5.711 eV |
| ▸ | S8 | B2 | 0.059 | 5.802 eV |
| ▸ | S9 | B2 | 0.000 | 5.997 eV |
| ▸ | S10 | A1 | 0.070 | 6.472 eV |
| ▸ | S11 | B2 | 0.000 | 6.489 eV |
| ▸ | S12 | A1 | 0.001 | 6.560 eV |
| ▸ | S13 | B2 | 0.000 | 6.715 eV |
| ▸ | S14 | A1 | 0.097 | 6.934 eV |
| ▸ | S15 | B2 | 0.197 | 6.990 eV |
| ▸ | S16 | A1 | 0.426 | 7.045 eV |
| ▸ | S17 | B2 | 0.242 | 7.113 eV |
| ▸ | S18 | B1 | 0.002 | 7.246 eV |
| ▸ | S19 | B2 | 0.025 | 7.294 eV |
| ▸ | S20 | A2 | 0.000 | 7.297 eV |
| ▸ | S21 | A1 | 0.000 | 7.335 eV |
| ▸ | S22 | A2 | 0.000 | 7.335 eV |
| ▸ | S23 | A2 | 0.000 | 7.416 eV |
| ▸ | S24 | B2 | 0.002 | 7.443 eV |
| ▸ | S25 | B1 | 0.002 | 7.450 eV |
| ▸ | S26 | A2 | 0.000 | 7.507 eV |
| ▸ | S27 | A1 | 0.518 | 7.539 eV |
| ▸ | S28 | A2 | 0.000 | 7.541 eV |
| ▸ | S29 | B2 | 0.807 | 7.609 eV |
| ▸ | S30 | A1 | 0.028 | 7.610 eV |
| ▸ | S31 | B1 | 0.001 | 7.648 eV |
| ▸ | S32 | B1 | 0.007 | 7.677 eV |
| ▸ | S33 | B1 | 0.001 | 7.764 eV |
| ▸ | S34 | A2 | 0.000 | 7.858 eV |
| ▸ | S35 | A1 | 0.223 | 7.914 eV |
| ▸ | S36 | B1 | 0.000 | 8.029 eV |
| ▸ | S37 | A1 | 0.256 | 8.086 eV |
| ▸ | S38 | B1 | 0.006 | 8.098 eV |
| ▸ | S39 | A2 | 0.000 | 8.103 eV |
| ▸ | S40 | B2 | 0.309 | 8.136 eV |
| ▸ | S41 | A2 | 0.000 | 8.177 eV |
| ▸ | S42 | B1 | 0.002 | 8.196 eV |
| ▸ | S43 | A2 | 0.000 | 8.230 eV |
| ▸ | S44 | A2 | 0.000 | 8.309 eV |
| ▸ | S45 | B1 | 0.013 | 8.320 eV |
| ▸ | S46 | B1 | 0.000 | 8.402 eV |
| ▸ | S47 | B1 | 0.003 | 8.410 eV |
| ▸ | S48 | B2 | 0.010 | 8.439 eV |
| ▸ | S49 | A2 | 0.000 | 8.451 eV |
| ▸ | S50 | B1 | 0.001 | 8.534 eV |
| ▸ | S51 | A1 | 0.003 | 8.544 eV |
| ▸ | S52 | B1 | 0.000 | 8.578 eV |
| ▸ | S53 | A2 | 0.000 | 8.678 eV |
| ▸ | S54 | A2 | 0.000 | 8.750 eV |
| ▸ | S55 | A2 | 0.000 | 8.783 eV |
| ▸ | S56 | B2 | 0.008 | 8.818 eV |
| ▸ | S57 | B1 | 0.000 | 8.833 eV |
| ▸ | S58 | A1 | 0.103 | 8.847 eV |
| ▸ | S59 | A2 | 0.000 | 8.919 eV |
| ▸ | S60 | A2 | 0.000 | 8.949 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24251.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:36:15
Added 2026-09-10 19:50:05
Legacy ID None
System
Full Name 2,7-Difluorotriphenylene
Short Name 2,7-difluorotriphenylene
PubChem CID 164675291
Formula C18H10F2
Mass 264.3 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1267 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix