TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.837 | 3.210 eV |
| ▸ | S2 | A | 0.000 | 4.073 eV |
| ▸ | S3 | A | 0.000 | 4.098 eV |
| ▸ | S4 | B | 0.000 | 4.589 eV |
| ▸ | S5 | A | 0.000 | 4.641 eV |
| ▸ | S6 | B | 0.017 | 4.747 eV |
| ▸ | S7 | A | 0.000 | 4.756 eV |
| ▸ | S8 | B | 0.603 | 5.052 eV |
| ▸ | S9 | A | 0.000 | 5.177 eV |
| ▸ | S10 | A | 0.000 | 5.446 eV |
| ▸ | S11 | B | 0.152 | 5.464 eV |
| ▸ | S12 | B | 0.386 | 5.806 eV |
| ▸ | S13 | A | 0.000 | 6.259 eV |
| ▸ | S14 | B | 0.000 | 6.262 eV |
| ▸ | S15 | B | 0.000 | 6.323 eV |
| ▸ | S16 | B | 0.060 | 6.433 eV |
| ▸ | S17 | A | 0.001 | 6.461 eV |
| ▸ | S18 | A | 0.000 | 6.470 eV |
| ▸ | S19 | A | 0.000 | 6.609 eV |
| ▸ | S20 | B | 0.206 | 6.648 eV |
| ▸ | S21 | B | 0.610 | 6.767 eV |
| ▸ | S22 | A | 0.000 | 6.775 eV |
| ▸ | S23 | A | 0.000 | 6.822 eV |
| ▸ | S24 | B | 0.001 | 6.840 eV |
| ▸ | S25 | B | 0.001 | 6.849 eV |
| ▸ | S26 | A | 0.000 | 7.123 eV |
| ▸ | S27 | A | 0.000 | 7.210 eV |
| ▸ | S28 | B | 0.013 | 7.270 eV |
| ▸ | S29 | B | 0.669 | 7.289 eV |
| ▸ | S30 | A | 0.002 | 7.351 eV |
| ▸ | S31 | B | 0.002 | 7.403 eV |
| ▸ | S32 | A | 0.003 | 7.409 eV |
| ▸ | S33 | B | 0.164 | 7.437 eV |
| ▸ | S34 | A | 0.002 | 7.466 eV |
| ▸ | S35 | A | 0.000 | 7.484 eV |
| ▸ | S36 | B | 0.001 | 7.497 eV |
| ▸ | S37 | A | 0.000 | 7.544 eV |
| ▸ | S38 | B | 0.361 | 7.547 eV |
| ▸ | S39 | B | 0.367 | 7.587 eV |
| ▸ | S40 | A | 0.000 | 7.629 eV |
| ▸ | S41 | A | 0.001 | 7.688 eV |
| ▸ | S42 | A | 0.000 | 7.699 eV |
| ▸ | S43 | B | 0.000 | 7.727 eV |
| ▸ | S44 | A | 0.002 | 7.805 eV |
| ▸ | S45 | B | 0.000 | 7.829 eV |
| ▸ | S46 | A | 0.005 | 7.969 eV |
| ▸ | S47 | A | 0.006 | 8.027 eV |
| ▸ | S48 | B | 0.000 | 8.033 eV |
| ▸ | S49 | B | 0.000 | 8.036 eV |
| ▸ | S50 | A | 0.000 | 8.055 eV |
| ▸ | S51 | A | 0.000 | 8.076 eV |
| ▸ | S52 | A | 0.001 | 8.158 eV |
| ▸ | S53 | B | 0.268 | 8.194 eV |
| ▸ | S54 | B | 0.241 | 8.203 eV |
| ▸ | S55 | A | 0.001 | 8.231 eV |
| ▸ | S56 | B | 0.400 | 8.261 eV |
| ▸ | S57 | A | 0.000 | 8.304 eV |
| ▸ | S58 | B | 0.005 | 8.305 eV |
| ▸ | S59 | A | 0.000 | 8.329 eV |
| ▸ | S60 | A | 0.002 | 8.356 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25923.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:36:05
Added 2026-09-10 21:04:38
Legacy ID None
System
Full Name 1,4-Diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
Short Name DPP
PubChem CID 5378296
Formula C18H12N2O2
Mass 288.3 u
Point Group C2
Orientation xy
Aliases 3,6-Diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
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 |
|---|---|---|---|---|---|---|---|
| 1605 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix