TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.037 | 3.947 eV |
| ▸ | S2 | A' | 0.100 | 4.227 eV |
| ▸ | S3 | A" | 0.000 | 4.324 eV |
| ▸ | S4 | A' | 0.372 | 4.889 eV |
| ▸ | S5 | A" | 0.000 | 4.927 eV |
| ▸ | S6 | A' | 0.138 | 5.400 eV |
| ▸ | S7 | A' | 0.428 | 5.440 eV |
| ▸ | S8 | A' | 0.048 | 5.730 eV |
| ▸ | S9 | A' | 0.026 | 6.222 eV |
| ▸ | S10 | A" | 0.000 | 6.297 eV |
| ▸ | S11 | A" | 0.000 | 6.347 eV |
| ▸ | S12 | A' | 1.066 | 6.433 eV |
| ▸ | S13 | A' | 0.122 | 6.523 eV |
| ▸ | S14 | A' | 0.083 | 6.639 eV |
| ▸ | S15 | A' | 0.355 | 6.837 eV |
| ▸ | S16 | A" | 0.001 | 6.856 eV |
| ▸ | S17 | A" | 0.000 | 7.016 eV |
| ▸ | S18 | A' | 0.258 | 7.120 eV |
| ▸ | S19 | A' | 0.006 | 7.174 eV |
| ▸ | S20 | A" | 0.000 | 7.323 eV |
| ▸ | S21 | A' | 0.024 | 7.323 eV |
| ▸ | S22 | A" | 0.000 | 7.340 eV |
| ▸ | S23 | A" | 0.001 | 7.459 eV |
| ▸ | S24 | A' | 0.085 | 7.551 eV |
| ▸ | S25 | A" | 0.002 | 7.673 eV |
| ▸ | S26 | A' | 0.184 | 7.680 eV |
| ▸ | S27 | A" | 0.000 | 7.685 eV |
| ▸ | S28 | A' | 0.049 | 7.748 eV |
| ▸ | S29 | A" | 0.006 | 7.749 eV |
| ▸ | S30 | A" | 0.000 | 7.948 eV |
| ▸ | S31 | A" | 0.000 | 8.000 eV |
| ▸ | S32 | A" | 0.000 | 8.009 eV |
| ▸ | S33 | A' | 0.314 | 8.022 eV |
| ▸ | S34 | A" | 0.000 | 8.033 eV |
| ▸ | S35 | A" | 0.000 | 8.100 eV |
| ▸ | S36 | A' | 0.413 | 8.103 eV |
| ▸ | S37 | A" | 0.000 | 8.142 eV |
| ▸ | S38 | A" | 0.001 | 8.176 eV |
| ▸ | S39 | A" | 0.002 | 8.211 eV |
| ▸ | S40 | A" | 0.004 | 8.325 eV |
| ▸ | S41 | A' | 0.001 | 8.432 eV |
| ▸ | S42 | A' | 0.046 | 8.457 eV |
| ▸ | S43 | A" | 0.007 | 8.475 eV |
| ▸ | S44 | A" | 0.002 | 8.522 eV |
| ▸ | S45 | A" | 0.002 | 8.539 eV |
| ▸ | S46 | A" | 0.000 | 8.583 eV |
| ▸ | S47 | A' | 0.144 | 8.586 eV |
| ▸ | S48 | A" | 0.000 | 8.618 eV |
| ▸ | S49 | A" | 0.000 | 8.689 eV |
| ▸ | S50 | A' | 0.262 | 8.733 eV |
| ▸ | S51 | A" | 0.000 | 8.757 eV |
| ▸ | S52 | A' | 0.056 | 8.764 eV |
| ▸ | S53 | A" | 0.000 | 8.818 eV |
| ▸ | S54 | A" | 0.000 | 8.824 eV |
| ▸ | S55 | A" | 0.004 | 8.883 eV |
| ▸ | S56 | A" | 0.002 | 8.913 eV |
| ▸ | S57 | A' | 0.041 | 8.950 eV |
| ▸ | S58 | A' | 0.039 | 8.983 eV |
| ▸ | S59 | A" | 0.003 | 9.009 eV |
| ▸ | S60 | A' | 0.049 | 9.022 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21711.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:43:27
Added 2026-09-10 20:13:29
Legacy ID None
System
Full Name 6H-pyrrolo[3,4-c]carbazole-1,3-dione
Short Name 6h-pyrrolo[3,4-c]carbazole-1,3-dione
PubChem CID 18382004
Formula C14H8N2O2
Mass 236.2 u
Point Group Cs
Orientation xy
Aliases pyrrolo[3,4-c]carbazole-1,3(2H,6H)-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 |
|---|---|---|---|---|---|---|---|
| 1391 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix