TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.355 | 4.504 eV |
| ▸ | S2 | A1 | 0.055 | 4.973 eV |
| ▸ | S3 | A1 | 0.003 | 5.049 eV |
| ▸ | S4 | B2 | 0.089 | 5.156 eV |
| ▸ | S5 | B2 | 1.159 | 5.354 eV |
| ▸ | S6 | A1 | 0.015 | 5.828 eV |
| ▸ | S7 | A1 | 0.025 | 6.161 eV |
| ▸ | S8 | B2 | 0.000 | 6.203 eV |
| ▸ | S9 | B2 | 0.876 | 6.426 eV |
| ▸ | S10 | A1 | 0.151 | 6.430 eV |
| ▸ | S11 | A1 | 0.054 | 6.644 eV |
| ▸ | S12 | B2 | 0.092 | 6.656 eV |
| ▸ | S13 | B2 | 0.072 | 6.687 eV |
| ▸ | S14 | A1 | 0.241 | 6.829 eV |
| ▸ | S15 | A2 | 0.000 | 6.852 eV |
| ▸ | S16 | B2 | 0.462 | 6.886 eV |
| ▸ | S17 | A1 | 0.013 | 7.033 eV |
| ▸ | S18 | B2 | 0.020 | 7.062 eV |
| ▸ | S19 | A2 | 0.000 | 7.166 eV |
| ▸ | S20 | B1 | 0.001 | 7.176 eV |
| ▸ | S21 | A1 | 0.073 | 7.276 eV |
| ▸ | S22 | B1 | 0.005 | 7.328 eV |
| ▸ | S23 | A1 | 0.295 | 7.338 eV |
| ▸ | S24 | B1 | 0.000 | 7.354 eV |
| ▸ | S25 | A2 | 0.000 | 7.443 eV |
| ▸ | S26 | A2 | 0.000 | 7.449 eV |
| ▸ | S27 | B2 | 0.031 | 7.457 eV |
| ▸ | S28 | A2 | 0.000 | 7.487 eV |
| ▸ | S29 | B1 | 0.000 | 7.502 eV |
| ▸ | S30 | B1 | 0.002 | 7.524 eV |
| ▸ | S31 | B2 | 0.001 | 7.600 eV |
| ▸ | S32 | A1 | 0.141 | 7.621 eV |
| ▸ | S33 | B1 | 0.001 | 7.657 eV |
| ▸ | S34 | A2 | 0.000 | 7.760 eV |
| ▸ | S35 | B1 | 0.001 | 7.808 eV |
| ▸ | S36 | B1 | 0.010 | 7.817 eV |
| ▸ | S37 | A2 | 0.000 | 7.821 eV |
| ▸ | S38 | A2 | 0.000 | 7.826 eV |
| ▸ | S39 | A2 | 0.000 | 7.922 eV |
| ▸ | S40 | A2 | 0.000 | 7.965 eV |
| ▸ | S41 | B1 | 0.000 | 7.967 eV |
| ▸ | S42 | B2 | 0.001 | 7.978 eV |
| ▸ | S43 | A1 | 0.001 | 7.987 eV |
| ▸ | S44 | B1 | 0.003 | 8.081 eV |
| ▸ | S45 | B2 | 0.000 | 8.105 eV |
| ▸ | S46 | A2 | 0.000 | 8.126 eV |
| ▸ | S47 | B1 | 0.000 | 8.143 eV |
| ▸ | S48 | A1 | 0.358 | 8.147 eV |
| ▸ | S49 | A2 | 0.000 | 8.209 eV |
| ▸ | S50 | B1 | 0.002 | 8.270 eV |
| ▸ | S51 | A2 | 0.000 | 8.285 eV |
| ▸ | S52 | B1 | 0.006 | 8.298 eV |
| ▸ | S53 | B1 | 0.002 | 8.316 eV |
| ▸ | S54 | B2 | 0.108 | 8.319 eV |
| ▸ | S55 | A2 | 0.000 | 8.357 eV |
| ▸ | S56 | A1 | 0.000 | 8.379 eV |
| ▸ | S57 | B2 | 0.115 | 8.478 eV |
| ▸ | S58 | A1 | 0.806 | 8.492 eV |
| ▸ | S59 | B1 | 0.013 | 8.532 eV |
| ▸ | S60 | A2 | 0.000 | 8.540 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20955.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:43:13
Added 2026-09-10 09:20:34
Legacy ID None
System
Full Name 10,12-Dihydroindeno[2,1-b]fluorene
Short Name 10,12-dihydroindeno[2,1-b]fluorene
PubChem CID 15559294
Formula C20H14
Mass 254.3 u
Point Group C2v
Orientation yz
Aliases 10,12-Dihydroindeno[2,1-b]fluoren
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 |
|---|---|---|---|---|---|---|---|
| 1092 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix