TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.028 | 2.973 eV |
| ▸ | S2 | — | 0.240 | 3.588 eV |
| ▸ | S3 | — | 0.001 | 3.804 eV |
| ▸ | S4 | — | 1.312 | 4.128 eV |
| ▸ | S5 | — | 0.013 | 4.270 eV |
| ▸ | S6 | — | 0.141 | 4.301 eV |
| ▸ | S7 | — | 0.165 | 4.440 eV |
| ▸ | S8 | — | 0.117 | 4.571 eV |
| ▸ | S9 | — | 1.095 | 4.832 eV |
| ▸ | S10 | — | 0.210 | 4.870 eV |
| ▸ | S11 | — | 0.699 | 4.991 eV |
| ▸ | S12 | — | 0.008 | 5.185 eV |
| ▸ | S13 | — | 0.007 | 5.190 eV |
| ▸ | S14 | — | 0.004 | 5.292 eV |
| ▸ | S15 | — | 0.000 | 5.336 eV |
| ▸ | S16 | — | 0.033 | 5.373 eV |
| ▸ | S17 | — | 0.197 | 5.446 eV |
| ▸ | S18 | — | 0.008 | 5.466 eV |
| ▸ | S19 | — | 0.080 | 5.577 eV |
| ▸ | S20 | — | 0.071 | 5.639 eV |
| ▸ | S21 | — | 0.017 | 5.691 eV |
| ▸ | S22 | — | 0.017 | 5.808 eV |
| ▸ | S23 | — | 0.170 | 5.835 eV |
| ▸ | S24 | — | 0.019 | 5.938 eV |
| ▸ | S25 | — | 0.009 | 5.945 eV |
| ▸ | S26 | — | 0.070 | 5.981 eV |
| ▸ | S27 | — | 0.050 | 6.041 eV |
| ▸ | S28 | — | 0.002 | 6.072 eV |
| ▸ | S29 | — | 0.045 | 6.094 eV |
| ▸ | S30 | — | 0.050 | 6.281 eV |
| ▸ | S31 | — | 0.006 | 6.337 eV |
| ▸ | S32 | — | 0.040 | 6.386 eV |
| ▸ | S33 | — | 0.045 | 6.418 eV |
| ▸ | S34 | — | 0.096 | 6.429 eV |
| ▸ | S35 | — | 0.002 | 6.461 eV |
| ▸ | S36 | — | 0.016 | 6.515 eV |
| ▸ | S37 | — | 0.002 | 6.518 eV |
| ▸ | S38 | — | 0.185 | 6.564 eV |
| ▸ | S39 | — | 0.100 | 6.584 eV |
| ▸ | S40 | — | 0.010 | 6.615 eV |
| ▸ | S41 | — | 0.003 | 6.631 eV |
| ▸ | S42 | — | 0.058 | 6.678 eV |
| ▸ | S43 | — | 0.032 | 6.738 eV |
| ▸ | S44 | — | 0.004 | 6.747 eV |
| ▸ | S45 | — | 0.161 | 6.753 eV |
| ▸ | S46 | — | 0.085 | 6.788 eV |
| ▸ | S47 | — | 0.072 | 6.840 eV |
| ▸ | S48 | — | 0.166 | 6.921 eV |
| ▸ | S49 | — | 0.020 | 6.932 eV |
| ▸ | S50 | — | 0.560 | 6.950 eV |
| ▸ | S51 | — | 0.075 | 7.024 eV |
| ▸ | S52 | — | 0.049 | 7.029 eV |
| ▸ | S53 | — | 0.083 | 7.076 eV |
| ▸ | S54 | — | 0.004 | 7.113 eV |
| ▸ | S55 | — | 0.095 | 7.135 eV |
| ▸ | S56 | — | 0.012 | 7.157 eV |
| ▸ | S57 | — | 0.058 | 7.172 eV |
| ▸ | S58 | — | 0.029 | 7.187 eV |
| ▸ | S59 | — | 0.006 | 7.203 eV |
| ▸ | S60 | — | 0.003 | 7.211 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44387.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:05:40
Added 2026-09-15 09:38:17
Legacy ID None
System
Full Name [2,8-Bis(4-fluorophenyl)-12-iminoindeno[2,1-b]fluoren-10-ylidene]cyanamide
Short Name CID144006183
PubChem CID 144006183
Formula C33H17F2N3
Mass 493.5 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 |
|---|---|---|---|---|---|---|---|
| 2247 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix