TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.016 | 3.196 eV |
| ▸ | S2 | — | 0.001 | 3.399 eV |
| ▸ | S3 | — | 0.000 | 3.491 eV |
| ▸ | S4 | — | 0.034 | 3.641 eV |
| ▸ | S5 | — | 2.263 | 4.290 eV |
| ▸ | S6 | — | 0.001 | 4.442 eV |
| ▸ | S7 | — | 0.425 | 4.532 eV |
| ▸ | S8 | — | 0.016 | 4.766 eV |
| ▸ | S9 | — | 0.856 | 5.011 eV |
| ▸ | S10 | — | 0.046 | 5.117 eV |
| ▸ | S11 | — | 0.093 | 5.129 eV |
| ▸ | S12 | — | 0.044 | 5.184 eV |
| ▸ | S13 | — | 0.038 | 5.227 eV |
| ▸ | S14 | — | 0.182 | 5.243 eV |
| ▸ | S15 | — | 0.001 | 5.282 eV |
| ▸ | S16 | — | 0.021 | 5.455 eV |
| ▸ | S17 | — | 0.004 | 5.516 eV |
| ▸ | S18 | — | 0.033 | 5.679 eV |
| ▸ | S19 | — | 0.171 | 5.701 eV |
| ▸ | S20 | — | 0.100 | 5.762 eV |
| ▸ | S21 | — | 0.026 | 5.873 eV |
| ▸ | S22 | — | 0.139 | 5.897 eV |
| ▸ | S23 | — | 0.007 | 5.944 eV |
| ▸ | S24 | — | 0.002 | 6.042 eV |
| ▸ | S25 | — | 0.040 | 6.062 eV |
| ▸ | S26 | — | 0.173 | 6.104 eV |
| ▸ | S27 | — | 0.004 | 6.129 eV |
| ▸ | S28 | — | 0.021 | 6.158 eV |
| ▸ | S29 | — | 0.023 | 6.222 eV |
| ▸ | S30 | — | 0.001 | 6.330 eV |
| ▸ | S31 | — | 0.026 | 6.376 eV |
| ▸ | S32 | — | 0.044 | 6.403 eV |
| ▸ | S33 | — | 0.019 | 6.463 eV |
| ▸ | S34 | — | 0.035 | 6.492 eV |
| ▸ | S35 | — | 0.041 | 6.537 eV |
| ▸ | S36 | — | 0.003 | 6.543 eV |
| ▸ | S37 | — | 0.007 | 6.562 eV |
| ▸ | S38 | — | 0.002 | 6.606 eV |
| ▸ | S39 | — | 0.080 | 6.621 eV |
| ▸ | S40 | — | 0.029 | 6.666 eV |
| ▸ | S41 | — | 0.109 | 6.676 eV |
| ▸ | S42 | — | 0.055 | 6.692 eV |
| ▸ | S43 | — | 0.023 | 6.702 eV |
| ▸ | S44 | — | 0.043 | 6.747 eV |
| ▸ | S45 | — | 0.089 | 6.784 eV |
| ▸ | S46 | — | 0.003 | 6.824 eV |
| ▸ | S47 | — | 0.118 | 6.919 eV |
| ▸ | S48 | — | 0.014 | 6.983 eV |
| ▸ | S49 | — | 0.023 | 7.025 eV |
| ▸ | S50 | — | 0.039 | 7.044 eV |
| ▸ | S51 | — | 0.172 | 7.079 eV |
| ▸ | S52 | — | 0.058 | 7.103 eV |
| ▸ | S53 | — | 0.191 | 7.124 eV |
| ▸ | S54 | — | 0.311 | 7.169 eV |
| ▸ | S55 | — | 0.354 | 7.192 eV |
| ▸ | S56 | — | 0.010 | 7.258 eV |
| ▸ | S57 | — | 0.037 | 7.268 eV |
| ▸ | S58 | — | 0.058 | 7.279 eV |
| ▸ | S59 | — | 0.057 | 7.340 eV |
| ▸ | S60 | — | 0.024 | 7.353 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -47800.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:26:53
Added 2026-09-15 10:28:29
Legacy ID None
System
Full Name 2-(4-Methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-dione
Short Name CID58518204
PubChem CID 58518204
Formula C34H19F3O2
Mass 516.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2300 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix