TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.650 | 3.218 eV |
| ▸ | S2 | Ag | 0.000 | 3.727 eV |
| ▸ | S3 | Au | 0.007 | 4.124 eV |
| ▸ | S4 | Ag | 0.000 | 4.568 eV |
| ▸ | S5 | Ag | 0.000 | 4.672 eV |
| ▸ | S6 | Au | 0.029 | 4.826 eV |
| ▸ | S7 | Ag | 0.000 | 4.849 eV |
| ▸ | S8 | Au | 0.534 | 5.022 eV |
| ▸ | S9 | Ag | 0.000 | 5.191 eV |
| ▸ | S10 | Au | 0.090 | 5.375 eV |
| ▸ | S11 | Ag | 0.000 | 5.375 eV |
| ▸ | S12 | Au | 0.326 | 5.550 eV |
| ▸ | S13 | Ag | 0.000 | 5.977 eV |
| ▸ | S14 | Ag | 0.000 | 6.175 eV |
| ▸ | S15 | Au | 0.006 | 6.276 eV |
| ▸ | S16 | Ag | 0.000 | 6.292 eV |
| ▸ | S17 | Au | 0.268 | 6.371 eV |
| ▸ | S18 | Ag | 0.000 | 6.383 eV |
| ▸ | S19 | Au | 0.010 | 6.587 eV |
| ▸ | S20 | Au | 0.059 | 6.615 eV |
| ▸ | S21 | Au | 0.467 | 6.697 eV |
| ▸ | S22 | Ag | 0.000 | 6.714 eV |
| ▸ | S23 | Au | 0.007 | 6.848 eV |
| ▸ | S24 | Ag | 0.000 | 6.882 eV |
| ▸ | S25 | Au | 0.010 | 7.005 eV |
| ▸ | S26 | Ag | 0.000 | 7.018 eV |
| ▸ | S27 | Ag | 0.000 | 7.102 eV |
| ▸ | S28 | Au | 0.035 | 7.189 eV |
| ▸ | S29 | Au | 0.050 | 7.222 eV |
| ▸ | S30 | Ag | 0.000 | 7.280 eV |
| ▸ | S31 | Au | 0.007 | 7.285 eV |
| ▸ | S32 | Ag | 0.000 | 7.296 eV |
| ▸ | S33 | Ag | 0.000 | 7.310 eV |
| ▸ | S34 | Au | 0.927 | 7.333 eV |
| ▸ | S35 | Au | 0.186 | 7.416 eV |
| ▸ | S36 | Ag | 0.000 | 7.435 eV |
| ▸ | S37 | Ag | 0.000 | 7.478 eV |
| ▸ | S38 | Au | 0.007 | 7.493 eV |
| ▸ | S39 | Ag | 0.000 | 7.532 eV |
| ▸ | S40 | Ag | 0.000 | 7.559 eV |
| ▸ | S41 | Au | 0.252 | 7.582 eV |
| ▸ | S42 | Ag | 0.000 | 7.618 eV |
| ▸ | S43 | Au | 0.170 | 7.651 eV |
| ▸ | S44 | Au | 0.065 | 7.685 eV |
| ▸ | S45 | Au | 0.038 | 7.731 eV |
| ▸ | S46 | Au | 0.189 | 7.807 eV |
| ▸ | S47 | Ag | 0.000 | 7.885 eV |
| ▸ | S48 | Au | 0.181 | 7.918 eV |
| ▸ | S49 | Ag | 0.000 | 7.934 eV |
| ▸ | S50 | Au | 0.110 | 7.940 eV |
| ▸ | S51 | Ag | 0.000 | 7.976 eV |
| ▸ | S52 | Au | 0.014 | 7.991 eV |
| ▸ | S53 | Ag | 0.000 | 8.012 eV |
| ▸ | S54 | Ag | 0.000 | 8.032 eV |
| ▸ | S55 | Au | 0.039 | 8.033 eV |
| ▸ | S56 | Au | 0.800 | 8.051 eV |
| ▸ | S57 | Au | 0.190 | 8.109 eV |
| ▸ | S58 | Au | 0.129 | 8.138 eV |
| ▸ | S59 | Ag | 0.000 | 8.166 eV |
| ▸ | S60 | Ag | 0.000 | 8.175 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28062.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:18:36
Added 2026-09-10 20:35:47
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID13803440
PubChem CID 13803440
Formula C20H16N2O2
Mass 316.4 u
Point Group Ci
Orientation xy
Aliases
1,4-diketo-2,5-dimethyl-3,6-diphenylpyrrolo-[3,4-c]-pyrrole
2,5-dimethyl-1,4-dioxo-3,6-diphenylpyrrolo[3,4-c]pyrrole
2,5-Dimethyl-3,6-diphenyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
2,5-Dimethyl-3,6-diphenyl-2h,5H-pyrrolo[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 |
|---|---|---|---|---|---|---|---|
| 1488 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix