TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.045 | 3.927 eV |
| ▸ | S2 | A' | 0.121 | 4.141 eV |
| ▸ | S3 | A" | 0.000 | 4.301 eV |
| ▸ | S4 | A' | 0.312 | 4.877 eV |
| ▸ | S5 | A" | 0.000 | 4.910 eV |
| ▸ | S6 | A' | 0.238 | 5.363 eV |
| ▸ | S7 | A' | 0.418 | 5.418 eV |
| ▸ | S8 | A' | 0.061 | 5.734 eV |
| ▸ | S9 | A' | 0.051 | 6.139 eV |
| ▸ | S10 | A" | 0.000 | 6.267 eV |
| ▸ | S11 | A' | 1.198 | 6.408 eV |
| ▸ | S12 | A" | 0.000 | 6.408 eV |
| ▸ | S13 | A' | 0.163 | 6.472 eV |
| ▸ | S14 | A' | 0.037 | 6.640 eV |
| ▸ | S15 | A' | 0.262 | 6.760 eV |
| ▸ | S16 | A" | 0.000 | 6.909 eV |
| ▸ | S17 | A" | 0.001 | 6.946 eV |
| ▸ | S18 | A' | 0.209 | 7.044 eV |
| ▸ | S19 | A' | 0.003 | 7.124 eV |
| ▸ | S20 | A" | 0.001 | 7.284 eV |
| ▸ | S21 | A" | 0.000 | 7.311 eV |
| ▸ | S22 | A' | 0.021 | 7.394 eV |
| ▸ | S23 | A" | 0.001 | 7.467 eV |
| ▸ | S24 | A' | 0.050 | 7.502 eV |
| ▸ | S25 | A" | 0.001 | 7.506 eV |
| ▸ | S26 | A' | 0.196 | 7.585 eV |
| ▸ | S27 | A" | 0.003 | 7.601 eV |
| ▸ | S28 | A' | 0.104 | 7.621 eV |
| ▸ | S29 | A" | 0.002 | 7.668 eV |
| ▸ | S30 | A" | 0.000 | 7.708 eV |
| ▸ | S31 | A" | 0.000 | 7.952 eV |
| ▸ | S32 | A' | 0.296 | 7.960 eV |
| ▸ | S33 | A" | 0.000 | 7.972 eV |
| ▸ | S34 | A" | 0.001 | 7.978 eV |
| ▸ | S35 | A' | 0.307 | 8.024 eV |
| ▸ | S36 | A" | 0.000 | 8.033 eV |
| ▸ | S37 | A" | 0.000 | 8.108 eV |
| ▸ | S38 | A" | 0.001 | 8.127 eV |
| ▸ | S39 | A" | 0.000 | 8.149 eV |
| ▸ | S40 | A" | 0.001 | 8.210 eV |
| ▸ | S41 | A" | 0.010 | 8.341 eV |
| ▸ | S42 | A" | 0.000 | 8.346 eV |
| ▸ | S43 | A' | 0.006 | 8.349 eV |
| ▸ | S44 | A' | 0.021 | 8.355 eV |
| ▸ | S45 | A" | 0.005 | 8.389 eV |
| ▸ | S46 | A" | 0.000 | 8.454 eV |
| ▸ | S47 | A' | 0.191 | 8.465 eV |
| ▸ | S48 | A" | 0.000 | 8.508 eV |
| ▸ | S49 | A" | 0.000 | 8.606 eV |
| ▸ | S50 | A" | 0.000 | 8.624 eV |
| ▸ | S51 | A' | 0.354 | 8.643 eV |
| ▸ | S52 | A" | 0.000 | 8.646 eV |
| ▸ | S53 | A' | 0.016 | 8.682 eV |
| ▸ | S54 | A" | 0.001 | 8.694 eV |
| ▸ | S55 | A' | 0.083 | 8.769 eV |
| ▸ | S56 | A" | 0.001 | 8.771 eV |
| ▸ | S57 | A" | 0.001 | 8.785 eV |
| ▸ | S58 | A" | 0.002 | 8.846 eV |
| ▸ | S59 | A' | 0.021 | 8.857 eV |
| ▸ | S60 | A" | 0.002 | 8.893 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22781.72
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:54:49
Added 2026-09-10 20:46:50
Legacy ID None
System
Full Name 4-Methyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione
Short Name CID44407566
PubChem CID 44407566
Formula C15H10N2O2
Mass 250.3 u
Point Group Cs
Orientation xy
Aliases 4-methylpyrrolo[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 |
|---|---|---|---|---|---|---|---|
| 1529 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix