TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.130 | 3.386 eV |
| ▸ | S2 | — | 0.027 | 3.652 eV |
| ▸ | S3 | — | 0.005 | 4.266 eV |
| ▸ | S4 | — | 0.068 | 4.356 eV |
| ▸ | S5 | — | 0.728 | 4.602 eV |
| ▸ | S6 | — | 0.516 | 4.608 eV |
| ▸ | S7 | — | 0.017 | 4.882 eV |
| ▸ | S8 | — | 0.089 | 4.943 eV |
| ▸ | S9 | — | 0.144 | 5.087 eV |
| ▸ | S10 | — | 0.331 | 5.232 eV |
| ▸ | S11 | — | 0.044 | 5.363 eV |
| ▸ | S12 | — | 0.048 | 5.535 eV |
| ▸ | S13 | — | 0.209 | 5.812 eV |
| ▸ | S14 | — | 0.166 | 5.876 eV |
| ▸ | S15 | — | 0.085 | 6.079 eV |
| ▸ | S16 | — | 0.110 | 6.105 eV |
| ▸ | S17 | — | 0.311 | 6.155 eV |
| ▸ | S18 | — | 0.359 | 6.279 eV |
| ▸ | S19 | — | 0.184 | 6.347 eV |
| ▸ | S20 | — | 0.016 | 6.416 eV |
| ▸ | S21 | — | 0.005 | 6.500 eV |
| ▸ | S22 | — | 0.051 | 6.510 eV |
| ▸ | S23 | — | 0.275 | 6.562 eV |
| ▸ | S24 | — | 0.007 | 6.645 eV |
| ▸ | S25 | — | 0.037 | 6.710 eV |
| ▸ | S26 | — | 0.063 | 6.794 eV |
| ▸ | S27 | — | 0.055 | 6.861 eV |
| ▸ | S28 | — | 0.063 | 6.886 eV |
| ▸ | S29 | — | 0.002 | 6.965 eV |
| ▸ | S30 | — | 0.010 | 6.984 eV |
| ▸ | S31 | — | 0.023 | 7.054 eV |
| ▸ | S32 | — | 0.060 | 7.091 eV |
| ▸ | S33 | — | 0.044 | 7.122 eV |
| ▸ | S34 | — | 0.333 | 7.206 eV |
| ▸ | S35 | — | 0.006 | 7.247 eV |
| ▸ | S36 | — | 0.154 | 7.278 eV |
| ▸ | S37 | — | 0.009 | 7.300 eV |
| ▸ | S38 | — | 0.064 | 7.369 eV |
| ▸ | S39 | — | 0.013 | 7.383 eV |
| ▸ | S40 | — | 0.001 | 7.392 eV |
| ▸ | S41 | — | 0.039 | 7.422 eV |
| ▸ | S42 | — | 0.036 | 7.446 eV |
| ▸ | S43 | — | 0.025 | 7.468 eV |
| ▸ | S44 | — | 0.005 | 7.495 eV |
| ▸ | S45 | — | 0.019 | 7.504 eV |
| ▸ | S46 | — | 0.232 | 7.551 eV |
| ▸ | S47 | — | 0.001 | 7.582 eV |
| ▸ | S48 | — | 0.001 | 7.671 eV |
| ▸ | S49 | — | 0.006 | 7.680 eV |
| ▸ | S50 | — | 0.002 | 7.694 eV |
| ▸ | S51 | — | 0.002 | 7.749 eV |
| ▸ | S52 | — | 0.005 | 7.771 eV |
| ▸ | S53 | — | 0.010 | 7.812 eV |
| ▸ | S54 | — | 0.084 | 7.842 eV |
| ▸ | S55 | — | 0.011 | 7.866 eV |
| ▸ | S56 | — | 0.031 | 7.873 eV |
| ▸ | S57 | — | 0.027 | 7.886 eV |
| ▸ | S58 | — | 0.136 | 7.919 eV |
| ▸ | S59 | — | 0.003 | 7.952 eV |
| ▸ | S60 | — | 0.021 | 7.983 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30541.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:26:48
Added 2026-09-10 20:49:05
Legacy ID None
System
Full Name 3-Methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
Short Name CID5330720
PubChem CID 5330720
Formula C21H13N3O2
Mass 339.4 u
Point Group C1
Orientation xy
Aliases 18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1537 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix