TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.127 | 2.564 eV |
| ▸ | S2 | — | 0.007 | 3.535 eV |
| ▸ | S3 | — | 0.015 | 3.739 eV |
| ▸ | S4 | — | 0.003 | 3.903 eV |
| ▸ | S5 | — | 0.367 | 4.568 eV |
| ▸ | S6 | — | 0.499 | 4.757 eV |
| ▸ | S7 | — | 0.126 | 4.804 eV |
| ▸ | S8 | — | 4.251 | 4.885 eV |
| ▸ | S9 | — | 0.076 | 5.102 eV |
| ▸ | S10 | — | 0.030 | 5.345 eV |
| ▸ | S11 | — | 0.000 | 5.435 eV |
| ▸ | S12 | — | 0.065 | 5.659 eV |
| ▸ | S13 | — | 0.002 | 5.860 eV |
| ▸ | S14 | — | 0.025 | 5.913 eV |
| ▸ | S15 | — | 0.000 | 5.937 eV |
| ▸ | S16 | — | 0.003 | 5.981 eV |
| ▸ | S17 | — | 0.000 | 6.121 eV |
| ▸ | S18 | — | 0.005 | 6.130 eV |
| ▸ | S19 | — | 0.088 | 6.150 eV |
| ▸ | S20 | — | 0.000 | 6.271 eV |
| ▸ | S21 | — | 0.002 | 6.286 eV |
| ▸ | S22 | — | 0.016 | 6.324 eV |
| ▸ | S23 | — | 0.290 | 6.369 eV |
| ▸ | S24 | — | 0.022 | 6.422 eV |
| ▸ | S25 | — | 0.001 | 6.465 eV |
| ▸ | S26 | — | 0.008 | 6.546 eV |
| ▸ | S27 | — | 0.056 | 6.597 eV |
| ▸ | S28 | — | 0.034 | 6.650 eV |
| ▸ | S29 | — | 0.001 | 6.660 eV |
| ▸ | S30 | — | 0.005 | 6.704 eV |
| ▸ | S31 | — | 0.005 | 6.769 eV |
| ▸ | S32 | — | 0.003 | 6.793 eV |
| ▸ | S33 | — | 0.001 | 6.800 eV |
| ▸ | S34 | — | 0.002 | 6.950 eV |
| ▸ | S35 | — | 0.008 | 6.983 eV |
| ▸ | S36 | — | 0.003 | 7.033 eV |
| ▸ | S37 | — | 0.043 | 7.066 eV |
| ▸ | S38 | — | 0.001 | 7.080 eV |
| ▸ | S39 | — | 0.001 | 7.112 eV |
| ▸ | S40 | — | 0.009 | 7.204 eV |
| ▸ | S41 | — | 0.012 | 7.218 eV |
| ▸ | S42 | — | 0.002 | 7.322 eV |
| ▸ | S43 | — | 0.000 | 7.359 eV |
| ▸ | S44 | — | 0.027 | 7.371 eV |
| ▸ | S45 | — | 0.025 | 7.431 eV |
| ▸ | S46 | — | 0.002 | 7.453 eV |
| ▸ | S47 | — | 0.001 | 7.465 eV |
| ▸ | S48 | — | 0.002 | 7.571 eV |
| ▸ | S49 | — | 0.087 | 7.581 eV |
| ▸ | S50 | — | 0.045 | 7.657 eV |
| ▸ | S51 | — | 0.001 | 7.723 eV |
| ▸ | S52 | — | 0.222 | 7.728 eV |
| ▸ | S53 | — | 0.059 | 7.740 eV |
| ▸ | S54 | — | 0.236 | 7.782 eV |
| ▸ | S55 | — | 0.008 | 7.810 eV |
| ▸ | S56 | — | 0.013 | 7.839 eV |
| ▸ | S57 | — | 0.044 | 7.848 eV |
| ▸ | S58 | — | 0.024 | 7.892 eV |
| ▸ | S59 | — | 0.017 | 7.904 eV |
| ▸ | S60 | — | 0.007 | 7.931 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33237.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:22:02
Added 2026-09-14 06:50:00
Legacy ID None
System
Full Name 1-(1,2,2-Trifluoroethenyl)pentacene
Short Name 1-(1,2,2-trifluoroethenyl)pentacene
PubChem CID 140310991
Formula C24H13F3
Mass 358.4 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 |
|---|---|---|---|---|---|---|---|
| 1767 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix