TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.603 | 3.495 eV |
| ▸ | S2 | A' | 0.005 | 4.118 eV |
| ▸ | S3 | A' | 0.012 | 4.418 eV |
| ▸ | S4 | A' | 0.002 | 4.482 eV |
| ▸ | S5 | A' | 0.000 | 4.933 eV |
| ▸ | S6 | A' | 0.000 | 5.137 eV |
| ▸ | S7 | A' | 0.004 | 5.218 eV |
| ▸ | S8 | A' | 0.008 | 5.351 eV |
| ▸ | S9 | A' | 0.774 | 5.838 eV |
| ▸ | S10 | A' | 0.019 | 5.916 eV |
| ▸ | S11 | A' | 0.007 | 6.147 eV |
| ▸ | S12 | A' | 0.224 | 6.312 eV |
| ▸ | S13 | A" | 0.000 | 6.396 eV |
| ▸ | S14 | A" | 0.000 | 6.416 eV |
| ▸ | S15 | A" | 0.000 | 6.523 eV |
| ▸ | S16 | A' | 0.032 | 6.536 eV |
| ▸ | S17 | A' | 0.018 | 6.556 eV |
| ▸ | S18 | A" | 0.000 | 6.682 eV |
| ▸ | S19 | A' | 0.024 | 6.709 eV |
| ▸ | S20 | A' | 0.471 | 6.776 eV |
| ▸ | S21 | A' | 0.465 | 6.825 eV |
| ▸ | S22 | A' | 0.491 | 6.897 eV |
| ▸ | S23 | A' | 0.073 | 6.976 eV |
| ▸ | S24 | A" | 0.000 | 6.997 eV |
| ▸ | S25 | A' | 0.035 | 7.070 eV |
| ▸ | S26 | A" | 0.001 | 7.147 eV |
| ▸ | S27 | A' | 0.172 | 7.160 eV |
| ▸ | S28 | A' | 0.228 | 7.183 eV |
| ▸ | S29 | A' | 0.094 | 7.310 eV |
| ▸ | S30 | A" | 0.001 | 7.312 eV |
| ▸ | S31 | A' | 0.161 | 7.361 eV |
| ▸ | S32 | A' | 0.079 | 7.390 eV |
| ▸ | S33 | A' | 2.123 | 7.422 eV |
| ▸ | S34 | A" | 0.001 | 7.463 eV |
| ▸ | S35 | A' | 0.531 | 7.498 eV |
| ▸ | S36 | A" | 0.005 | 7.510 eV |
| ▸ | S37 | A' | 0.118 | 7.525 eV |
| ▸ | S38 | A" | 0.002 | 7.561 eV |
| ▸ | S39 | A" | 0.000 | 7.612 eV |
| ▸ | S40 | A" | 0.000 | 7.705 eV |
| ▸ | S41 | A" | 0.000 | 7.741 eV |
| ▸ | S42 | A" | 0.000 | 7.754 eV |
| ▸ | S43 | A" | 0.000 | 7.821 eV |
| ▸ | S44 | A" | 0.000 | 7.878 eV |
| ▸ | S45 | A' | 0.212 | 7.897 eV |
| ▸ | S46 | A" | 0.000 | 7.998 eV |
| ▸ | S47 | A' | 0.081 | 8.040 eV |
| ▸ | S48 | A" | 0.002 | 8.119 eV |
| ▸ | S49 | A" | 0.007 | 8.133 eV |
| ▸ | S50 | A" | 0.000 | 8.178 eV |
| ▸ | S51 | A" | 0.005 | 8.200 eV |
| ▸ | S52 | A" | 0.000 | 8.227 eV |
| ▸ | S53 | A" | 0.000 | 8.319 eV |
| ▸ | S54 | A" | 0.000 | 8.341 eV |
| ▸ | S55 | A" | 0.001 | 8.396 eV |
| ▸ | S56 | A' | 0.001 | 8.471 eV |
| ▸ | S57 | A' | 0.001 | 8.497 eV |
| ▸ | S58 | A" | 0.007 | 8.525 eV |
| ▸ | S59 | A' | 0.008 | 8.622 eV |
| ▸ | S60 | A" | 0.000 | 8.626 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26325.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:06:34
Added 2026-09-10 21:20:41
Legacy ID None
System
Full Name 1,2-Difluoroperylene
Short Name difluoroperylene
PubChem CID 87651301
Formula C20H10F2
Mass 288.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1669 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix