TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.022 | 2.859 eV |
| ▸ | S2 | — | 0.059 | 3.261 eV |
| ▸ | S3 | — | 0.001 | 3.696 eV |
| ▸ | S4 | — | 0.002 | 3.739 eV |
| ▸ | S5 | — | 1.848 | 3.994 eV |
| ▸ | S6 | — | 0.011 | 4.137 eV |
| ▸ | S7 | — | 0.011 | 4.270 eV |
| ▸ | S8 | — | 0.051 | 4.313 eV |
| ▸ | S9 | — | 0.613 | 4.597 eV |
| ▸ | S10 | — | 0.178 | 4.669 eV |
| ▸ | S11 | — | 1.406 | 4.838 eV |
| ▸ | S12 | — | 0.003 | 5.027 eV |
| ▸ | S13 | — | 0.002 | 5.119 eV |
| ▸ | S14 | — | 0.015 | 5.138 eV |
| ▸ | S15 | — | 0.055 | 5.206 eV |
| ▸ | S16 | — | 0.230 | 5.223 eV |
| ▸ | S17 | — | 0.123 | 5.295 eV |
| ▸ | S18 | — | 0.008 | 5.359 eV |
| ▸ | S19 | — | 0.003 | 5.401 eV |
| ▸ | S20 | — | 0.008 | 5.406 eV |
| ▸ | S21 | — | 0.037 | 5.445 eV |
| ▸ | S22 | — | 0.060 | 5.499 eV |
| ▸ | S23 | — | 0.101 | 5.529 eV |
| ▸ | S24 | — | 0.032 | 5.601 eV |
| ▸ | S25 | — | 0.050 | 5.723 eV |
| ▸ | S26 | — | 0.005 | 5.769 eV |
| ▸ | S27 | — | 0.025 | 5.911 eV |
| ▸ | S28 | — | 0.014 | 5.936 eV |
| ▸ | S29 | — | 0.025 | 5.952 eV |
| ▸ | S30 | — | 0.013 | 5.987 eV |
| ▸ | S31 | — | 0.002 | 5.994 eV |
| ▸ | S32 | — | 0.008 | 6.042 eV |
| ▸ | S33 | — | 0.011 | 6.098 eV |
| ▸ | S34 | — | 0.025 | 6.185 eV |
| ▸ | S35 | — | 0.043 | 6.297 eV |
| ▸ | S36 | — | 0.113 | 6.329 eV |
| ▸ | S37 | — | 0.009 | 6.360 eV |
| ▸ | S38 | — | 0.004 | 6.371 eV |
| ▸ | S39 | — | 0.023 | 6.440 eV |
| ▸ | S40 | — | 0.002 | 6.472 eV |
| ▸ | S41 | — | 0.046 | 6.509 eV |
| ▸ | S42 | — | 0.142 | 6.523 eV |
| ▸ | S43 | — | 0.012 | 6.590 eV |
| ▸ | S44 | — | 0.148 | 6.614 eV |
| ▸ | S45 | — | 0.075 | 6.624 eV |
| ▸ | S46 | — | 0.006 | 6.626 eV |
| ▸ | S47 | — | 0.003 | 6.683 eV |
| ▸ | S48 | — | 0.121 | 6.695 eV |
| ▸ | S49 | — | 0.207 | 6.714 eV |
| ▸ | S50 | — | 0.010 | 6.758 eV |
| ▸ | S51 | — | 0.169 | 6.789 eV |
| ▸ | S52 | — | 0.267 | 6.840 eV |
| ▸ | S53 | — | 0.005 | 6.908 eV |
| ▸ | S54 | — | 0.047 | 6.920 eV |
| ▸ | S55 | — | 0.050 | 6.976 eV |
| ▸ | S56 | — | 0.008 | 6.978 eV |
| ▸ | S57 | — | 0.036 | 7.003 eV |
| ▸ | S58 | — | 0.003 | 7.023 eV |
| ▸ | S59 | — | 0.002 | 7.044 eV |
| ▸ | S60 | — | 0.249 | 7.061 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -46896.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:53:15
Added 2026-09-15 10:53:26
Legacy ID None
System
Full Name [10-Cyanoimino-2,8-bis(4-fluorophenyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
Short Name CID88884264
PubChem CID 88884264
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 |
|---|---|---|---|---|---|---|---|
| 2324 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix