TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1u | 0.133 | 2.913 eV |
| ▸ | S2 | B3u | 0.251 | 3.560 eV |
| ▸ | S3 | B2g | 0.000 | 4.176 eV |
| ▸ | S4 | B2g | 0.000 | 4.617 eV |
| ▸ | S5 | Ag | 0.000 | 4.998 eV |
| ▸ | S6 | B1u | 0.001 | 5.229 eV |
| ▸ | S7 | B3u | 4.030 | 5.332 eV |
| ▸ | S8 | Au | 0.000 | 5.537 eV |
| ▸ | S9 | B3g | 0.000 | 5.572 eV |
| ▸ | S10 | B2g | 0.000 | 5.789 eV |
| ▸ | S11 | B1u | 0.007 | 5.805 eV |
| ▸ | S12 | Ag | 0.000 | 6.109 eV |
| ▸ | S13 | B1u | 0.094 | 6.134 eV |
| ▸ | S14 | B3u | 0.002 | 6.214 eV |
| ▸ | S15 | B1g | 0.000 | 6.375 eV |
| ▸ | S16 | Ag | 0.000 | 6.556 eV |
| ▸ | S17 | B3g | 0.000 | 6.628 eV |
| ▸ | S18 | Au | 0.000 | 6.664 eV |
| ▸ | S19 | B2g | 0.000 | 6.711 eV |
| ▸ | S20 | B1u | 0.501 | 6.801 eV |
| ▸ | S21 | Ag | 0.000 | 6.879 eV |
| ▸ | S22 | B2u | 0.013 | 6.948 eV |
| ▸ | S23 | B2g | 0.000 | 6.994 eV |
| ▸ | S24 | B3u | 0.025 | 7.242 eV |
| ▸ | S25 | B3g | 0.000 | 7.248 eV |
| ▸ | S26 | B1g | 0.000 | 7.301 eV |
| ▸ | S27 | Ag | 0.000 | 7.432 eV |
| ▸ | S28 | B2u | 0.002 | 7.440 eV |
| ▸ | S29 | B3g | 0.000 | 7.458 eV |
| ▸ | S30 | Au | 0.000 | 7.475 eV |
| ▸ | S31 | B2u | 0.008 | 7.485 eV |
| ▸ | S32 | B3u | 0.000 | 7.570 eV |
| ▸ | S33 | B2g | 0.000 | 7.578 eV |
| ▸ | S34 | Au | 0.000 | 7.752 eV |
| ▸ | S35 | B1g | 0.000 | 7.777 eV |
| ▸ | S36 | B2g | 0.000 | 7.819 eV |
| ▸ | S37 | B1u | 0.104 | 7.835 eV |
| ▸ | S38 | B1g | 0.000 | 7.938 eV |
| ▸ | S39 | Au | 0.000 | 8.076 eV |
| ▸ | S40 | Ag | 0.000 | 8.085 eV |
| ▸ | S41 | B2u | 0.000 | 8.094 eV |
| ▸ | S42 | B1g | 0.000 | 8.107 eV |
| ▸ | S43 | B3g | 0.000 | 8.145 eV |
| ▸ | S44 | B1g | 0.000 | 8.267 eV |
| ▸ | S45 | B3u | 0.149 | 8.282 eV |
| ▸ | S46 | B1u | 0.008 | 8.288 eV |
| ▸ | S47 | B1u | 0.024 | 8.322 eV |
| ▸ | S48 | B3u | 0.142 | 8.331 eV |
| ▸ | S49 | B2u | 0.002 | 8.398 eV |
| ▸ | S50 | B2g | 0.000 | 8.457 eV |
| ▸ | S51 | Ag | 0.000 | 8.487 eV |
| ▸ | S52 | B3u | 0.000 | 8.490 eV |
| ▸ | S53 | B3g | 0.000 | 8.502 eV |
| ▸ | S54 | B3g | 0.000 | 8.647 eV |
| ▸ | S55 | Au | 0.000 | 8.657 eV |
| ▸ | S56 | B1g | 0.000 | 8.723 eV |
| ▸ | S57 | Au | 0.000 | 8.764 eV |
| ▸ | S58 | Au | 0.000 | 8.803 eV |
| ▸ | S59 | B3g | 0.000 | 8.806 eV |
| ▸ | S60 | B2u | 0.059 | 8.816 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -51259.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:56:32
Added 2026-09-14 08:50:43
Legacy ID None
System
Full Name 1,2,3,4,5,6,7,8,9,10,11,12-Dodecafluorotetracene
Short Name PFT
PubChem CID 11247765
Formula C18F12
Mass 444.2 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 2021 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix