TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2g | 0.000 | 3.298 eV |
| ▸ | S2 | B1g | 0.000 | 3.362 eV |
| ▸ | S3 | Au | 0.000 | 3.530 eV |
| ▸ | S4 | B2u | 0.321 | 4.695 eV |
| ▸ | S5 | B2g | 0.000 | 4.763 eV |
| ▸ | S6 | B1u | 0.000 | 5.065 eV |
| ▸ | S7 | Au | 0.000 | 5.333 eV |
| ▸ | S8 | B3g | 0.000 | 5.542 eV |
| ▸ | S9 | Ag | 0.000 | 5.998 eV |
| ▸ | S10 | B3u | 0.086 | 6.154 eV |
| ▸ | S11 | B2g | 0.000 | 6.364 eV |
| ▸ | S12 | B2u | 0.179 | 6.455 eV |
| ▸ | S13 | B1u | 0.000 | 6.642 eV |
| ▸ | S14 | B1u | 0.000 | 6.673 eV |
| ▸ | S15 | B1g | 0.000 | 6.736 eV |
| ▸ | S16 | B3g | 0.000 | 6.895 eV |
| ▸ | S17 | B3u | 0.317 | 7.093 eV |
| ▸ | S18 | B2g | 0.000 | 7.196 eV |
| ▸ | S19 | Au | 0.000 | 7.239 eV |
| ▸ | S20 | B2u | 0.735 | 7.314 eV |
| ▸ | S21 | B1u | 0.000 | 7.508 eV |
| ▸ | S22 | B1g | 0.000 | 7.594 eV |
| ▸ | S23 | B1g | 0.000 | 7.635 eV |
| ▸ | S24 | B2g | 0.000 | 7.715 eV |
| ▸ | S25 | Ag | 0.000 | 7.732 eV |
| ▸ | S26 | B2u | 0.005 | 7.886 eV |
| ▸ | S27 | B3u | 0.010 | 7.924 eV |
| ▸ | S28 | B3g | 0.000 | 7.951 eV |
| ▸ | S29 | Au | 0.000 | 7.971 eV |
| ▸ | S30 | B1g | 0.000 | 8.004 eV |
| ▸ | S31 | B1u | 0.008 | 8.136 eV |
| ▸ | S32 | Au | 0.000 | 8.142 eV |
| ▸ | S33 | B2g | 0.000 | 8.158 eV |
| ▸ | S34 | B1u | 0.001 | 8.223 eV |
| ▸ | S35 | B3g | 0.000 | 8.249 eV |
| ▸ | S36 | B3g | 0.000 | 8.291 eV |
| ▸ | S37 | Ag | 0.000 | 8.333 eV |
| ▸ | S38 | B3u | 0.000 | 8.391 eV |
| ▸ | S39 | B2g | 0.000 | 8.520 eV |
| ▸ | S40 | B3u | 0.074 | 8.621 eV |
| ▸ | S41 | Ag | 0.000 | 8.704 eV |
| ▸ | S42 | Au | 0.000 | 8.720 eV |
| ▸ | S43 | B2g | 0.000 | 8.744 eV |
| ▸ | S44 | B2u | 0.253 | 8.844 eV |
| ▸ | S45 | Au | 0.000 | 8.846 eV |
| ▸ | S46 | Ag | 0.000 | 8.912 eV |
| ▸ | S47 | B3g | 0.000 | 9.055 eV |
| ▸ | S48 | Ag | 0.000 | 9.090 eV |
| ▸ | S49 | Au | 0.000 | 9.102 eV |
| ▸ | S50 | B3g | 0.000 | 9.152 eV |
| ▸ | S51 | B1g | 0.000 | 9.184 eV |
| ▸ | S52 | B2g | 0.000 | 9.259 eV |
| ▸ | S53 | B1u | 0.000 | 9.270 eV |
| ▸ | S54 | B1u | 0.004 | 9.282 eV |
| ▸ | S55 | B1g | 0.000 | 9.538 eV |
| ▸ | S56 | B2u | 0.056 | 9.544 eV |
| ▸ | S57 | B1u | 0.002 | 9.557 eV |
| ▸ | S58 | B1u | 0.001 | 9.639 eV |
| ▸ | S59 | B3u | 0.310 | 9.704 eV |
| ▸ | S60 | B3g | 0.000 | 9.705 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60397.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:17:36
Added 2026-09-10 21:01:28
Legacy ID None
System
Full Name 2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione
Short Name chloranil
PubChem CID 8371
Formula C6Cl4O2
Mass 245.9 u
Point Group D2h
Orientation xy
Aliases
1,4-Benzoquinone, 2,3,5,6-tetrachloro-
2,3,5,6-tetrachloro-[1,4]benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrachloro-
p-Benzoquinone, 2,3,5,6-tetrachloro-
Reranil
Spergon
Tetrachloro 1,4 benzoquinone
Vulklor
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 |
|---|---|---|---|---|---|---|---|
| 1592 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix