TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.000 | 3.496 eV |
| ▸ | S2 | B2g | 0.000 | 3.504 eV |
| ▸ | S3 | B1g | 0.000 | 3.640 eV |
| ▸ | S4 | B2u | 0.449 | 5.396 eV |
| ▸ | S5 | B2g | 0.000 | 7.029 eV |
| ▸ | S6 | B3g | 0.000 | 7.051 eV |
| ▸ | S7 | Au | 0.000 | 7.054 eV |
| ▸ | S8 | B2g | 0.000 | 7.549 eV |
| ▸ | S9 | B3u | 0.185 | 7.592 eV |
| ▸ | S10 | B1u | 0.012 | 7.600 eV |
| ▸ | S11 | B3g | 0.000 | 7.657 eV |
| ▸ | S12 | B1u | 0.012 | 7.764 eV |
| ▸ | S13 | Au | 0.000 | 7.825 eV |
| ▸ | S14 | B2g | 0.000 | 7.841 eV |
| ▸ | S15 | B1g | 0.000 | 7.939 eV |
| ▸ | S16 | Ag | 0.000 | 8.043 eV |
| ▸ | S17 | B3u | 0.035 | 8.100 eV |
| ▸ | S18 | B1g | 0.000 | 8.156 eV |
| ▸ | S19 | B2u | 0.970 | 8.255 eV |
| ▸ | S20 | B1u | 0.004 | 8.275 eV |
| ▸ | S21 | B2u | 0.015 | 8.544 eV |
| ▸ | S22 | Ag | 0.000 | 8.616 eV |
| ▸ | S23 | B1u | 0.004 | 8.776 eV |
| ▸ | S24 | B1u | 0.010 | 9.134 eV |
| ▸ | S25 | B3g | 0.000 | 9.138 eV |
| ▸ | S26 | B3u | 0.086 | 9.636 eV |
| ▸ | S27 | B2g | 0.000 | 9.776 eV |
| ▸ | S28 | Ag | 0.000 | 9.908 eV |
| ▸ | S29 | B2g | 0.000 | 9.945 eV |
| ▸ | S30 | Au | 0.000 | 10.010 eV |
| ▸ | S31 | Ag | 0.000 | 10.179 eV |
| ▸ | S32 | B2u | 0.281 | 10.267 eV |
| ▸ | S33 | B2g | 0.000 | 10.307 eV |
| ▸ | S34 | B1g | 0.000 | 10.412 eV |
| ▸ | S35 | Au | 0.000 | 10.449 eV |
| ▸ | S36 | B3g | 0.000 | 10.574 eV |
| ▸ | S37 | B3u | 0.002 | 10.647 eV |
| ▸ | S38 | B1g | 0.000 | 10.714 eV |
| ▸ | S39 | B1u | 0.052 | 10.815 eV |
| ▸ | S40 | B3g | 0.000 | 10.859 eV |
| ▸ | S41 | B1u | 0.000 | 11.051 eV |
| ▸ | S42 | B2u | 0.034 | 11.086 eV |
| ▸ | S43 | B3u | 0.054 | 11.143 eV |
| ▸ | S44 | Ag | 0.000 | 11.162 eV |
| ▸ | S45 | B3u | 0.007 | 11.178 eV |
| ▸ | S46 | B1g | 0.000 | 11.205 eV |
| ▸ | S47 | B2g | 0.000 | 11.245 eV |
| ▸ | S48 | B3u | 0.048 | 11.381 eV |
| ▸ | S49 | Au | 0.000 | 11.398 eV |
| ▸ | S50 | B1u | 0.000 | 11.441 eV |
| ▸ | S51 | B1g | 0.000 | 11.464 eV |
| ▸ | S52 | B3g | 0.000 | 11.467 eV |
| ▸ | S53 | B1g | 0.000 | 11.517 eV |
| ▸ | S54 | B3u | 0.003 | 11.606 eV |
| ▸ | S55 | B1g | 0.000 | 11.629 eV |
| ▸ | S56 | Au | 0.000 | 11.696 eV |
| ▸ | S57 | B1u | 0.020 | 11.752 eV |
| ▸ | S58 | Au | 0.000 | 11.828 eV |
| ▸ | S59 | B3g | 0.000 | 11.859 eV |
| ▸ | S60 | B2g | 0.000 | 11.862 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21170.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:03:41
Added 2026-09-10 21:23:12
Legacy ID None
System
Full Name 2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-dione
Short Name fluoranil
PubChem CID 68239
Formula C6F4O2
Mass 180.1 u
Point Group D2h
Orientation xy
Aliases
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrafluoro-
Fluoroanil
p-Benzoquinone, 2,3,5,6-tetrafluoro-
p-Benzoquinone, tetrafluoro-
p-Fluoranil
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 |
|---|---|---|---|---|---|---|---|
| 1679 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix