TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Au | 0.681 | 3.425 eV |
| ▸ | S2 | Ag | 0.000 | 3.842 eV |
| ▸ | S3 | Au | 0.042 | 4.149 eV |
| ▸ | S4 | Ag | 0.000 | 4.307 eV |
| ▸ | S5 | Ag | 0.000 | 4.362 eV |
| ▸ | S6 | Au | 0.128 | 4.370 eV |
| ▸ | S7 | Au | 0.155 | 4.523 eV |
| ▸ | S8 | Ag | 0.000 | 4.594 eV |
| ▸ | S9 | Au | 0.017 | 4.619 eV |
| ▸ | S10 | Ag | 0.000 | 4.675 eV |
| ▸ | S11 | Au | 0.049 | 5.010 eV |
| ▸ | S12 | Ag | 0.000 | 5.010 eV |
| ▸ | S13 | Ag | 0.000 | 5.300 eV |
| ▸ | S14 | Au | 0.074 | 5.318 eV |
| ▸ | S15 | Au | 0.045 | 5.448 eV |
| ▸ | S16 | Ag | 0.000 | 5.449 eV |
| ▸ | S17 | Ag | 0.000 | 5.488 eV |
| ▸ | S18 | Au | 0.043 | 5.885 eV |
| ▸ | S19 | Ag | 0.000 | 5.967 eV |
| ▸ | S20 | Au | 0.246 | 5.978 eV |
| ▸ | S21 | Ag | 0.000 | 6.002 eV |
| ▸ | S22 | Ag | 0.000 | 6.092 eV |
| ▸ | S23 | Au | 0.101 | 6.166 eV |
| ▸ | S24 | Ag | 0.000 | 6.189 eV |
| ▸ | S25 | Au | 0.263 | 6.277 eV |
| ▸ | S26 | Ag | 0.000 | 6.342 eV |
| ▸ | S27 | Ag | 0.000 | 6.376 eV |
| ▸ | S28 | Au | 1.348 | 6.396 eV |
| ▸ | S29 | Ag | 0.000 | 6.425 eV |
| ▸ | S30 | Au | 0.238 | 6.466 eV |
| ▸ | S31 | Au | 0.637 | 6.558 eV |
| ▸ | S32 | Ag | 0.000 | 6.593 eV |
| ▸ | S33 | Au | 1.033 | 6.643 eV |
| ▸ | S34 | Ag | 0.000 | 6.669 eV |
| ▸ | S35 | Au | 0.015 | 6.669 eV |
| ▸ | S36 | Ag | 0.000 | 6.713 eV |
| ▸ | S37 | Au | 0.088 | 6.752 eV |
| ▸ | S38 | Au | 0.021 | 6.767 eV |
| ▸ | S39 | Ag | 0.000 | 6.809 eV |
| ▸ | S40 | Au | 0.036 | 6.835 eV |
| ▸ | S41 | Ag | 0.000 | 6.840 eV |
| ▸ | S42 | Au | 0.164 | 6.853 eV |
| ▸ | S43 | Ag | 0.000 | 6.873 eV |
| ▸ | S44 | Au | 0.259 | 6.878 eV |
| ▸ | S45 | Au | 0.052 | 6.986 eV |
| ▸ | S46 | Ag | 0.000 | 6.987 eV |
| ▸ | S47 | Ag | 0.000 | 7.003 eV |
| ▸ | S48 | Ag | 0.000 | 7.018 eV |
| ▸ | S49 | Au | 0.179 | 7.023 eV |
| ▸ | S50 | Au | 0.050 | 7.047 eV |
| ▸ | S51 | Ag | 0.000 | 7.050 eV |
| ▸ | S52 | Au | 0.105 | 7.052 eV |
| ▸ | S53 | Ag | 0.000 | 7.074 eV |
| ▸ | S54 | Au | 0.018 | 7.081 eV |
| ▸ | S55 | Ag | 0.000 | 7.155 eV |
| ▸ | S56 | Au | 0.151 | 7.157 eV |
| ▸ | S57 | Au | 0.016 | 7.188 eV |
| ▸ | S58 | Au | 0.413 | 7.209 eV |
| ▸ | S59 | Au | 0.026 | 7.264 eV |
| ▸ | S60 | Ag | 0.000 | 7.295 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38562.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:34:07
Added 2026-09-14 07:55:42
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-bis(4-methylnaphthalen-1-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID23530265
PubChem CID 23530265
Formula C30H24N2O2
Mass 444.5 u
Point Group Ci
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1903 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix