TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.226 | 2.493 eV |
| ▸ | S2 | — | 0.000 | 3.458 eV |
| ▸ | S3 | — | 0.006 | 3.636 eV |
| ▸ | S4 | — | 0.000 | 3.691 eV |
| ▸ | S5 | — | 0.030 | 3.844 eV |
| ▸ | S6 | — | 0.001 | 3.972 eV |
| ▸ | S7 | — | 0.005 | 3.998 eV |
| ▸ | S8 | — | 0.008 | 4.166 eV |
| ▸ | S9 | — | 0.165 | 4.715 eV |
| ▸ | S10 | — | 0.016 | 4.757 eV |
| ▸ | S11 | — | 0.045 | 4.789 eV |
| ▸ | S12 | — | 0.965 | 4.809 eV |
| ▸ | S13 | — | 3.518 | 4.819 eV |
| ▸ | S14 | — | 0.017 | 4.921 eV |
| ▸ | S15 | — | 0.000 | 5.248 eV |
| ▸ | S16 | — | 0.048 | 5.318 eV |
| ▸ | S17 | — | 0.054 | 5.354 eV |
| ▸ | S18 | — | 0.005 | 5.390 eV |
| ▸ | S19 | — | 0.034 | 5.475 eV |
| ▸ | S20 | — | 0.016 | 5.510 eV |
| ▸ | S21 | — | 0.006 | 5.561 eV |
| ▸ | S22 | — | 0.060 | 5.607 eV |
| ▸ | S23 | — | 0.035 | 5.628 eV |
| ▸ | S24 | — | 0.015 | 5.672 eV |
| ▸ | S25 | — | 0.007 | 5.684 eV |
| ▸ | S26 | — | 0.007 | 5.740 eV |
| ▸ | S27 | — | 0.030 | 5.784 eV |
| ▸ | S28 | — | 0.008 | 5.844 eV |
| ▸ | S29 | — | 0.006 | 5.887 eV |
| ▸ | S30 | — | 0.047 | 5.916 eV |
| ▸ | S31 | — | 0.005 | 5.970 eV |
| ▸ | S32 | — | 0.072 | 5.981 eV |
| ▸ | S33 | — | 0.034 | 5.990 eV |
| ▸ | S34 | — | 0.004 | 6.041 eV |
| ▸ | S35 | — | 0.063 | 6.064 eV |
| ▸ | S36 | — | 0.024 | 6.110 eV |
| ▸ | S37 | — | 0.001 | 6.192 eV |
| ▸ | S38 | — | 0.265 | 6.218 eV |
| ▸ | S39 | — | 0.007 | 6.220 eV |
| ▸ | S40 | — | 0.001 | 6.236 eV |
| ▸ | S41 | — | 0.056 | 6.249 eV |
| ▸ | S42 | — | 0.037 | 6.262 eV |
| ▸ | S43 | — | 0.001 | 6.308 eV |
| ▸ | S44 | — | 0.283 | 6.414 eV |
| ▸ | S45 | — | 0.370 | 6.433 eV |
| ▸ | S46 | — | 0.025 | 6.461 eV |
| ▸ | S47 | — | 0.001 | 6.468 eV |
| ▸ | S48 | — | 0.009 | 6.506 eV |
| ▸ | S49 | — | 0.016 | 6.573 eV |
| ▸ | S50 | — | 0.008 | 6.605 eV |
| ▸ | S51 | — | 0.148 | 6.641 eV |
| ▸ | S52 | — | 0.005 | 6.656 eV |
| ▸ | S53 | — | 0.011 | 6.664 eV |
| ▸ | S54 | — | 0.034 | 6.737 eV |
| ▸ | S55 | — | 0.003 | 6.753 eV |
| ▸ | S56 | — | 0.002 | 6.757 eV |
| ▸ | S57 | — | 0.013 | 6.812 eV |
| ▸ | S58 | — | 0.015 | 6.848 eV |
| ▸ | S59 | — | 0.005 | 6.871 eV |
| ▸ | S60 | — | 0.000 | 6.881 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43647.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:50:25
Added 2026-09-15 09:37:24
Legacy ID None
System
Full Name 6-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)-13-(5-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)pentacene
Short Name CID142193379
PubChem CID 142193379
Formula C39H31F
Mass 518.7 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 |
|---|---|---|---|---|---|---|---|
| 2246 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix