TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.007 | 3.249 eV |
| ▸ | S2 | B1 | 0.000 | 3.407 eV |
| ▸ | S3 | A2 | 0.000 | 3.491 eV |
| ▸ | S4 | B2 | 0.000 | 3.682 eV |
| ▸ | S5 | B2 | 0.112 | 4.591 eV |
| ▸ | S6 | A1 | 0.004 | 4.612 eV |
| ▸ | S7 | B2 | 1.185 | 4.695 eV |
| ▸ | S8 | B2 | 0.302 | 4.967 eV |
| ▸ | S9 | A2 | 0.000 | 5.254 eV |
| ▸ | S10 | A1 | 0.138 | 5.299 eV |
| ▸ | S11 | B1 | 0.000 | 5.355 eV |
| ▸ | S12 | B2 | 0.680 | 5.495 eV |
| ▸ | S13 | A1 | 0.253 | 5.926 eV |
| ▸ | S14 | A1 | 0.047 | 5.979 eV |
| ▸ | S15 | B2 | 0.142 | 6.058 eV |
| ▸ | S16 | A1 | 0.107 | 6.080 eV |
| ▸ | S17 | B2 | 0.113 | 6.225 eV |
| ▸ | S18 | A1 | 0.029 | 6.297 eV |
| ▸ | S19 | A2 | 0.000 | 6.318 eV |
| ▸ | S20 | A1 | 0.043 | 6.394 eV |
| ▸ | S21 | B1 | 0.001 | 6.510 eV |
| ▸ | S22 | B1 | 0.001 | 6.626 eV |
| ▸ | S23 | A2 | 0.000 | 6.679 eV |
| ▸ | S24 | A2 | 0.000 | 6.711 eV |
| ▸ | S25 | B2 | 0.002 | 6.733 eV |
| ▸ | S26 | B1 | 0.000 | 6.777 eV |
| ▸ | S27 | B2 | 0.116 | 6.779 eV |
| ▸ | S28 | A1 | 0.048 | 6.910 eV |
| ▸ | S29 | A1 | 0.204 | 7.020 eV |
| ▸ | S30 | A2 | 0.000 | 7.037 eV |
| ▸ | S31 | B2 | 0.070 | 7.162 eV |
| ▸ | S32 | A1 | 0.011 | 7.201 eV |
| ▸ | S33 | B2 | 0.111 | 7.206 eV |
| ▸ | S34 | B1 | 0.000 | 7.291 eV |
| ▸ | S35 | A2 | 0.000 | 7.321 eV |
| ▸ | S36 | A1 | 0.432 | 7.439 eV |
| ▸ | S37 | B1 | 0.001 | 7.451 eV |
| ▸ | S38 | B2 | 0.032 | 7.551 eV |
| ▸ | S39 | B1 | 0.000 | 7.600 eV |
| ▸ | S40 | B2 | 0.021 | 7.608 eV |
| ▸ | S41 | A2 | 0.000 | 7.790 eV |
| ▸ | S42 | A1 | 0.214 | 7.802 eV |
| ▸ | S43 | B1 | 0.001 | 7.870 eV |
| ▸ | S44 | B2 | 0.417 | 7.873 eV |
| ▸ | S45 | A2 | 0.000 | 7.880 eV |
| ▸ | S46 | B2 | 0.002 | 7.914 eV |
| ▸ | S47 | A2 | 0.000 | 8.002 eV |
| ▸ | S48 | B1 | 0.003 | 8.010 eV |
| ▸ | S49 | A1 | 0.001 | 8.010 eV |
| ▸ | S50 | A2 | 0.000 | 8.077 eV |
| ▸ | S51 | B1 | 0.001 | 8.089 eV |
| ▸ | S52 | A2 | 0.000 | 8.089 eV |
| ▸ | S53 | B2 | 0.074 | 8.111 eV |
| ▸ | S54 | A1 | 0.185 | 8.114 eV |
| ▸ | S55 | B1 | 0.000 | 8.115 eV |
| ▸ | S56 | B1 | 0.000 | 8.135 eV |
| ▸ | S57 | A2 | 0.000 | 8.220 eV |
| ▸ | S58 | B1 | 0.002 | 8.239 eV |
| ▸ | S59 | B1 | 0.008 | 8.291 eV |
| ▸ | S60 | A2 | 0.000 | 8.336 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30386.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:54:22
Added 2026-09-10 20:50:33
Legacy ID None
System
Full Name 2,8-Difluoroindeno[2,1-b]fluorene-10,12-dione
Short Name CID58518209
PubChem CID 58518209
Formula C20H8F2O2
Mass 318.3 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 |
|---|---|---|---|---|---|---|---|
| 1542 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix