TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.049 | 4.026 eV |
| ▸ | S2 | — | 0.081 | 4.151 eV |
| ▸ | S3 | — | 0.050 | 4.525 eV |
| ▸ | S4 | — | 0.437 | 4.940 eV |
| ▸ | S5 | — | 0.655 | 5.043 eV |
| ▸ | S6 | — | 0.311 | 5.139 eV |
| ▸ | S7 | — | 0.049 | 5.266 eV |
| ▸ | S8 | — | 0.641 | 5.466 eV |
| ▸ | S9 | — | 0.180 | 5.547 eV |
| ▸ | S10 | — | 0.171 | 5.635 eV |
| ▸ | S11 | — | 0.256 | 5.764 eV |
| ▸ | S12 | — | 0.012 | 5.967 eV |
| ▸ | S13 | — | 0.015 | 6.073 eV |
| ▸ | S14 | — | 0.017 | 6.209 eV |
| ▸ | S15 | — | 0.004 | 6.333 eV |
| ▸ | S16 | — | 0.015 | 6.392 eV |
| ▸ | S17 | — | 0.047 | 6.550 eV |
| ▸ | S18 | — | 0.376 | 6.650 eV |
| ▸ | S19 | — | 0.002 | 6.670 eV |
| ▸ | S20 | — | 0.286 | 6.743 eV |
| ▸ | S21 | — | 0.062 | 6.802 eV |
| ▸ | S22 | — | 0.326 | 6.853 eV |
| ▸ | S23 | — | 0.017 | 6.913 eV |
| ▸ | S24 | — | 0.055 | 7.018 eV |
| ▸ | S25 | — | 0.017 | 7.070 eV |
| ▸ | S26 | — | 0.033 | 7.093 eV |
| ▸ | S27 | — | 0.019 | 7.137 eV |
| ▸ | S28 | — | 0.103 | 7.151 eV |
| ▸ | S29 | — | 0.271 | 7.255 eV |
| ▸ | S30 | — | 0.079 | 7.277 eV |
| ▸ | S31 | — | 0.040 | 7.300 eV |
| ▸ | S32 | — | 0.009 | 7.312 eV |
| ▸ | S33 | — | 0.084 | 7.366 eV |
| ▸ | S34 | — | 0.019 | 7.396 eV |
| ▸ | S35 | — | 0.004 | 7.417 eV |
| ▸ | S36 | — | 0.023 | 7.464 eV |
| ▸ | S37 | — | 0.032 | 7.483 eV |
| ▸ | S38 | — | 0.347 | 7.518 eV |
| ▸ | S39 | — | 0.144 | 7.536 eV |
| ▸ | S40 | — | 0.011 | 7.559 eV |
| ▸ | S41 | — | 0.126 | 7.631 eV |
| ▸ | S42 | — | 0.162 | 7.652 eV |
| ▸ | S43 | — | 0.067 | 7.700 eV |
| ▸ | S44 | — | 0.064 | 7.780 eV |
| ▸ | S45 | — | 0.026 | 7.795 eV |
| ▸ | S46 | — | 0.005 | 7.804 eV |
| ▸ | S47 | — | 0.061 | 7.875 eV |
| ▸ | S48 | — | 0.019 | 7.882 eV |
| ▸ | S49 | — | 0.007 | 7.945 eV |
| ▸ | S50 | — | 0.055 | 7.965 eV |
| ▸ | S51 | — | 0.065 | 7.991 eV |
| ▸ | S52 | — | 0.007 | 8.001 eV |
| ▸ | S53 | — | 0.059 | 8.039 eV |
| ▸ | S54 | — | 0.020 | 8.051 eV |
| ▸ | S55 | — | 0.100 | 8.091 eV |
| ▸ | S56 | — | 0.053 | 8.116 eV |
| ▸ | S57 | — | 0.000 | 8.149 eV |
| ▸ | S58 | — | 0.139 | 8.178 eV |
| ▸ | S59 | — | 0.122 | 8.215 eV |
| ▸ | S60 | — | 0.139 | 8.233 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28431.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:02:45
Added 2026-09-10 09:27:35
Legacy ID None
System
Full Name 12,14-Difluorobenzo[g]chrysene
Short Name 12,14-difluorobenzo[g]chrysene
PubChem CID 129719323
Formula C22H12F2
Mass 314.3 u
Point Group C1
Orientation xy
Aliases 16,18-difluoropentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1101 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix