TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.002 | 3.598 eV |
| ▸ | S2 | B1 | 0.000 | 3.914 eV |
| ▸ | S3 | A1 | 0.128 | 4.698 eV |
| ▸ | S4 | B1 | 0.066 | 4.748 eV |
| ▸ | S5 | B1 | 0.003 | 4.770 eV |
| ▸ | S6 | B1 | 1.205 | 4.959 eV |
| ▸ | S7 | A1 | 1.103 | 4.968 eV |
| ▸ | S8 | A1 | 0.033 | 5.072 eV |
| ▸ | S9 | B1 | 0.005 | 5.181 eV |
| ▸ | S10 | A1 | 0.003 | 5.220 eV |
| ▸ | S11 | B1 | 0.000 | 5.269 eV |
| ▸ | S12 | A1 | 0.011 | 5.728 eV |
| ▸ | S13 | B1 | 0.019 | 5.732 eV |
| ▸ | S14 | A1 | 0.001 | 5.897 eV |
| ▸ | S15 | A1 | 0.001 | 6.088 eV |
| ▸ | S16 | B1 | 0.001 | 6.108 eV |
| ▸ | S17 | A1 | 0.010 | 6.148 eV |
| ▸ | S18 | A1 | 0.000 | 6.353 eV |
| ▸ | S19 | B1 | 0.000 | 6.375 eV |
| ▸ | S20 | B1 | 0.000 | 6.447 eV |
| ▸ | S21 | B1 | 0.000 | 6.642 eV |
| ▸ | S22 | A1 | 0.002 | 6.647 eV |
| ▸ | S23 | B2 | 0.003 | 6.712 eV |
| ▸ | S24 | B1 | 0.000 | 6.846 eV |
| ▸ | S25 | A1 | 0.142 | 6.860 eV |
| ▸ | S26 | B2 | 0.000 | 6.866 eV |
| ▸ | S27 | A2 | 0.000 | 6.894 eV |
| ▸ | S28 | A2 | 0.000 | 6.965 eV |
| ▸ | S29 | A1 | 0.644 | 6.973 eV |
| ▸ | S30 | B2 | 0.000 | 7.012 eV |
| ▸ | S31 | B1 | 1.571 | 7.029 eV |
| ▸ | S32 | B1 | 0.069 | 7.099 eV |
| ▸ | S33 | A1 | 0.098 | 7.110 eV |
| ▸ | S34 | A2 | 0.000 | 7.167 eV |
| ▸ | S35 | B2 | 0.000 | 7.178 eV |
| ▸ | S36 | B1 | 0.178 | 7.220 eV |
| ▸ | S37 | A1 | 0.838 | 7.229 eV |
| ▸ | S38 | A2 | 0.000 | 7.281 eV |
| ▸ | S39 | B2 | 0.000 | 7.347 eV |
| ▸ | S40 | A2 | 0.000 | 7.465 eV |
| ▸ | S41 | B1 | 0.959 | 7.481 eV |
| ▸ | S42 | A1 | 1.005 | 7.528 eV |
| ▸ | S43 | B2 | 0.003 | 7.608 eV |
| ▸ | S44 | B2 | 0.006 | 7.637 eV |
| ▸ | S45 | A2 | 0.000 | 7.676 eV |
| ▸ | S46 | A2 | 0.000 | 7.687 eV |
| ▸ | S47 | A1 | 0.421 | 7.698 eV |
| ▸ | S48 | B2 | 0.001 | 7.753 eV |
| ▸ | S49 | B1 | 0.230 | 7.765 eV |
| ▸ | S50 | A2 | 0.000 | 7.775 eV |
| ▸ | S51 | A1 | 0.218 | 7.787 eV |
| ▸ | S52 | B1 | 0.235 | 7.791 eV |
| ▸ | S53 | B2 | 0.005 | 7.850 eV |
| ▸ | S54 | A2 | 0.000 | 7.870 eV |
| ▸ | S55 | B2 | 0.000 | 7.913 eV |
| ▸ | S56 | A1 | 0.143 | 7.921 eV |
| ▸ | S57 | B1 | 0.264 | 7.956 eV |
| ▸ | S58 | A2 | 0.000 | 7.956 eV |
| ▸ | S59 | B2 | 0.000 | 7.984 eV |
| ▸ | S60 | B1 | 0.018 | 7.991 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30474.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:40:13
Added 2026-09-10 09:29:11
Legacy ID None
System
Full Name 1,2-Difluorocoronene
Short Name 1,2-difluorocoronene
PubChem CID 176069152
Formula C24H10F2
Mass 336.3 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 1105 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix