TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.000 | 3.109 eV |
| ▸ | S2 | A2 | 0.000 | 3.330 eV |
| ▸ | S3 | B1 | 0.012 | 3.368 eV |
| ▸ | S4 | B2 | 0.000 | 4.618 eV |
| ▸ | S5 | B1 | 0.257 | 4.746 eV |
| ▸ | S6 | B2 | 0.000 | 5.080 eV |
| ▸ | S7 | A2 | 0.000 | 5.147 eV |
| ▸ | S8 | A2 | 0.000 | 5.253 eV |
| ▸ | S9 | B2 | 0.001 | 5.728 eV |
| ▸ | S10 | A1 | 0.009 | 5.761 eV |
| ▸ | S11 | B1 | 0.335 | 5.827 eV |
| ▸ | S12 | A2 | 0.000 | 6.014 eV |
| ▸ | S13 | A1 | 0.101 | 6.034 eV |
| ▸ | S14 | B1 | 0.015 | 6.250 eV |
| ▸ | S15 | B2 | 0.006 | 6.375 eV |
| ▸ | S16 | A2 | 0.000 | 6.407 eV |
| ▸ | S17 | B2 | 0.000 | 6.603 eV |
| ▸ | S18 | B2 | 0.000 | 6.722 eV |
| ▸ | S19 | A1 | 0.306 | 6.958 eV |
| ▸ | S20 | B1 | 0.608 | 6.979 eV |
| ▸ | S21 | A2 | 0.000 | 6.983 eV |
| ▸ | S22 | B2 | 0.000 | 7.056 eV |
| ▸ | S23 | B2 | 0.000 | 7.223 eV |
| ▸ | S24 | B1 | 0.019 | 7.295 eV |
| ▸ | S25 | A2 | 0.000 | 7.320 eV |
| ▸ | S26 | B2 | 0.000 | 7.340 eV |
| ▸ | S27 | A2 | 0.000 | 7.389 eV |
| ▸ | S28 | A1 | 0.018 | 7.573 eV |
| ▸ | S29 | A1 | 0.059 | 7.796 eV |
| ▸ | S30 | A2 | 0.000 | 7.821 eV |
| ▸ | S31 | B1 | 0.011 | 7.835 eV |
| ▸ | S32 | B2 | 0.005 | 7.911 eV |
| ▸ | S33 | A2 | 0.000 | 7.966 eV |
| ▸ | S34 | A1 | 0.036 | 8.170 eV |
| ▸ | S35 | B2 | 0.003 | 8.172 eV |
| ▸ | S36 | A1 | 0.000 | 8.196 eV |
| ▸ | S37 | B1 | 0.077 | 8.210 eV |
| ▸ | S38 | A2 | 0.000 | 8.211 eV |
| ▸ | S39 | B1 | 0.003 | 8.284 eV |
| ▸ | S40 | A2 | 0.000 | 8.346 eV |
| ▸ | S41 | A1 | 0.025 | 8.426 eV |
| ▸ | S42 | B2 | 0.000 | 8.529 eV |
| ▸ | S43 | A1 | 0.036 | 8.530 eV |
| ▸ | S44 | B2 | 0.014 | 8.612 eV |
| ▸ | S45 | A2 | 0.000 | 8.632 eV |
| ▸ | S46 | B1 | 0.023 | 8.760 eV |
| ▸ | S47 | B2 | 0.000 | 8.817 eV |
| ▸ | S48 | B2 | 0.000 | 8.884 eV |
| ▸ | S49 | B1 | 0.149 | 8.979 eV |
| ▸ | S50 | A2 | 0.000 | 8.987 eV |
| ▸ | S51 | A1 | 0.067 | 9.036 eV |
| ▸ | S52 | B2 | 0.001 | 9.045 eV |
| ▸ | S53 | A2 | 0.000 | 9.099 eV |
| ▸ | S54 | B1 | 0.082 | 9.122 eV |
| ▸ | S55 | A2 | 0.000 | 9.163 eV |
| ▸ | S56 | B2 | 0.000 | 9.235 eV |
| ▸ | S57 | B1 | 0.073 | 9.263 eV |
| ▸ | S58 | A1 | 0.134 | 9.283 eV |
| ▸ | S59 | B2 | 0.012 | 9.291 eV |
| ▸ | S60 | A2 | 0.000 | 9.465 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40402.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:11:50
Added 2026-09-10 21:03:43
Legacy ID None
System
Full Name 4,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
Short Name DDQ
PubChem CID 6775
Formula C8Cl2N2O2
Mass 227.0 u
Point Group C2v
Orientation zx
Aliases
2,3 dichloro,5,6 dicyano-benzoquinone
2,3 dichloro-5,6-dicyano 1,4benzoquinone
2,3 dichloro-5,6-dicyano-1,4-benzoquinone
2,3 dichloro-5,6-dicyanobenzoquinone
2,3- dichloro-5,6-dicyano-1,4-benzoquinone
2,3-dichloro 5,6-dicyano-1,4-benzoquinone
2,3-dichloro 5,6-dicyanobenzoquinone
2,3-dichloro-5, 6-dicyano-1,4-benzoquinone
dichloro dicyano benzoquinone
dichloro-dicyano benzoquinone
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 |
|---|---|---|---|---|---|---|---|
| 1601 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix