TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.029 | 3.039 eV |
| ▸ | S2 | — | 0.080 | 3.425 eV |
| ▸ | S3 | — | 1.840 | 4.111 eV |
| ▸ | S4 | — | 0.051 | 4.164 eV |
| ▸ | S5 | — | 0.005 | 4.210 eV |
| ▸ | S6 | — | 0.054 | 4.266 eV |
| ▸ | S7 | — | 0.048 | 4.353 eV |
| ▸ | S8 | — | 0.116 | 4.437 eV |
| ▸ | S9 | — | 0.726 | 4.732 eV |
| ▸ | S10 | — | 0.066 | 4.828 eV |
| ▸ | S11 | — | 1.230 | 4.944 eV |
| ▸ | S12 | — | 0.004 | 5.139 eV |
| ▸ | S13 | — | 0.002 | 5.182 eV |
| ▸ | S14 | — | 0.048 | 5.220 eV |
| ▸ | S15 | — | 0.031 | 5.264 eV |
| ▸ | S16 | — | 0.184 | 5.403 eV |
| ▸ | S17 | — | 0.100 | 5.442 eV |
| ▸ | S18 | — | 0.014 | 5.470 eV |
| ▸ | S19 | — | 0.006 | 5.538 eV |
| ▸ | S20 | — | 0.102 | 5.595 eV |
| ▸ | S21 | — | 0.094 | 5.622 eV |
| ▸ | S22 | — | 0.005 | 5.742 eV |
| ▸ | S23 | — | 0.047 | 5.753 eV |
| ▸ | S24 | — | 0.010 | 5.801 eV |
| ▸ | S25 | — | 0.037 | 5.820 eV |
| ▸ | S26 | — | 0.009 | 5.844 eV |
| ▸ | S27 | — | 0.034 | 5.863 eV |
| ▸ | S28 | — | 0.005 | 5.908 eV |
| ▸ | S29 | — | 0.069 | 5.964 eV |
| ▸ | S30 | — | 0.029 | 6.006 eV |
| ▸ | S31 | — | 0.019 | 6.181 eV |
| ▸ | S32 | — | 0.010 | 6.245 eV |
| ▸ | S33 | — | 0.004 | 6.259 eV |
| ▸ | S34 | — | 0.115 | 6.287 eV |
| ▸ | S35 | — | 0.119 | 6.300 eV |
| ▸ | S36 | — | 0.085 | 6.360 eV |
| ▸ | S37 | — | 0.004 | 6.405 eV |
| ▸ | S38 | — | 0.002 | 6.421 eV |
| ▸ | S39 | — | 0.002 | 6.443 eV |
| ▸ | S40 | — | 0.076 | 6.491 eV |
| ▸ | S41 | — | 0.152 | 6.585 eV |
| ▸ | S42 | — | 0.048 | 6.628 eV |
| ▸ | S43 | — | 0.007 | 6.645 eV |
| ▸ | S44 | — | 0.058 | 6.656 eV |
| ▸ | S45 | — | 0.020 | 6.706 eV |
| ▸ | S46 | — | 0.165 | 6.726 eV |
| ▸ | S47 | — | 0.102 | 6.752 eV |
| ▸ | S48 | — | 0.067 | 6.764 eV |
| ▸ | S49 | — | 0.016 | 6.796 eV |
| ▸ | S50 | — | 0.176 | 6.827 eV |
| ▸ | S51 | — | 0.488 | 6.857 eV |
| ▸ | S52 | — | 0.012 | 6.873 eV |
| ▸ | S53 | — | 0.001 | 6.886 eV |
| ▸ | S54 | — | 0.000 | 6.940 eV |
| ▸ | S55 | — | 0.037 | 7.007 eV |
| ▸ | S56 | — | 0.047 | 7.020 eV |
| ▸ | S57 | — | 0.015 | 7.043 eV |
| ▸ | S58 | — | 0.017 | 7.071 eV |
| ▸ | S59 | — | 0.001 | 7.080 eV |
| ▸ | S60 | — | 0.137 | 7.117 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46893.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:56:30
Added 2026-09-15 10:29:17
Legacy ID None
System
Full Name 2,8-Bis(4-fluorophenyl)-10-N,12-N-diisocyanoindeno[2,1-b]fluorene-10,12-diimine
Short Name CID58518261
PubChem CID 58518261
Formula C34H16F2N4
Mass 518.5 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2301 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix