TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.036 | 4.571 eV |
| ▸ | S2 | B2u | 0.101 | 4.829 eV |
| ▸ | S3 | Au | 0.000 | 5.791 eV |
| ▸ | S4 | B3g | 0.000 | 6.251 eV |
| ▸ | S5 | B1g | 0.000 | 6.434 eV |
| ▸ | S6 | Ag | 0.000 | 6.479 eV |
| ▸ | S7 | B2u | 0.390 | 6.678 eV |
| ▸ | S8 | B3u | 2.075 | 6.688 eV |
| ▸ | S9 | B1u | 0.014 | 6.819 eV |
| ▸ | S10 | B1g | 0.000 | 6.974 eV |
| ▸ | S11 | B2g | 0.000 | 7.011 eV |
| ▸ | S12 | B2g | 0.000 | 7.399 eV |
| ▸ | S13 | Ag | 0.000 | 7.821 eV |
| ▸ | S14 | B1g | 0.000 | 8.057 eV |
| ▸ | S15 | Ag | 0.000 | 8.074 eV |
| ▸ | S16 | B3g | 0.000 | 8.155 eV |
| ▸ | S17 | B3g | 0.000 | 8.278 eV |
| ▸ | S18 | Au | 0.000 | 8.326 eV |
| ▸ | S19 | B1u | 0.000 | 8.393 eV |
| ▸ | S20 | B3g | 0.000 | 8.473 eV |
| ▸ | S21 | B1u | 0.059 | 8.560 eV |
| ▸ | S22 | Au | 0.000 | 8.683 eV |
| ▸ | S23 | B2g | 0.000 | 8.789 eV |
| ▸ | S24 | B2u | 0.760 | 8.878 eV |
| ▸ | S25 | Au | 0.000 | 8.931 eV |
| ▸ | S26 | B2g | 0.000 | 8.994 eV |
| ▸ | S27 | B3u | 0.007 | 9.084 eV |
| ▸ | S28 | B2g | 0.000 | 9.214 eV |
| ▸ | S29 | B3g | 0.000 | 9.315 eV |
| ▸ | S30 | Ag | 0.000 | 9.322 eV |
| ▸ | S31 | B1u | 0.000 | 9.372 eV |
| ▸ | S32 | B3g | 0.000 | 9.436 eV |
| ▸ | S33 | B2g | 0.000 | 9.562 eV |
| ▸ | S34 | B1u | 0.003 | 9.646 eV |
| ▸ | S35 | B2u | 0.022 | 9.655 eV |
| ▸ | S36 | B3u | 0.017 | 9.715 eV |
| ▸ | S37 | Au | 0.000 | 9.754 eV |
| ▸ | S38 | B1u | 0.001 | 9.776 eV |
| ▸ | S39 | Au | 0.000 | 9.811 eV |
| ▸ | S40 | B1g | 0.000 | 9.870 eV |
| ▸ | S41 | B3g | 0.000 | 9.878 eV |
| ▸ | S42 | B3u | 0.000 | 10.013 eV |
| ▸ | S43 | Au | 0.000 | 10.028 eV |
| ▸ | S44 | B1u | 0.000 | 10.030 eV |
| ▸ | S45 | B3g | 0.000 | 10.032 eV |
| ▸ | S46 | B2g | 0.000 | 10.074 eV |
| ▸ | S47 | Ag | 0.000 | 10.180 eV |
| ▸ | S48 | B1g | 0.000 | 10.265 eV |
| ▸ | S49 | B2g | 0.000 | 10.368 eV |
| ▸ | S50 | B3g | 0.000 | 10.373 eV |
| ▸ | S51 | Au | 0.000 | 10.439 eV |
| ▸ | S52 | B1g | 0.000 | 10.463 eV |
| ▸ | S53 | B2u | 0.009 | 10.674 eV |
| ▸ | S54 | Au | 0.000 | 10.738 eV |
| ▸ | S55 | B3u | 0.091 | 10.746 eV |
| ▸ | S56 | B3g | 0.000 | 10.795 eV |
| ▸ | S57 | B2g | 0.000 | 10.844 eV |
| ▸ | S58 | B1u | 0.001 | 10.846 eV |
| ▸ | S59 | B2g | 0.000 | 10.857 eV |
| ▸ | S60 | Au | 0.000 | 10.915 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32094.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:55:08
Added 2026-09-10 21:08:07
Legacy ID None
System
Full Name 1,2,3,4,5,6,7,8-Octafluoronaphthalene
Short Name OFN
PubChem CID 67564
Formula C10F8
Mass 272.1 u
Point Group D2h
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 |
|---|---|---|---|---|---|---|---|
| 1621 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix