TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.062 | 3.633 eV |
| ▸ | S2 | A' | 0.010 | 3.863 eV |
| ▸ | S3 | A" | 0.000 | 4.331 eV |
| ▸ | S4 | A' | 0.237 | 4.466 eV |
| ▸ | S5 | A' | 1.045 | 4.667 eV |
| ▸ | S6 | A" | 0.000 | 4.930 eV |
| ▸ | S7 | A' | 0.235 | 4.947 eV |
| ▸ | S8 | A' | 0.150 | 5.039 eV |
| ▸ | S9 | A' | 0.354 | 5.487 eV |
| ▸ | S10 | A' | 0.025 | 5.519 eV |
| ▸ | S11 | A' | 0.058 | 5.588 eV |
| ▸ | S12 | A" | 0.004 | 5.646 eV |
| ▸ | S13 | A' | 0.206 | 5.832 eV |
| ▸ | S14 | A' | 0.042 | 5.905 eV |
| ▸ | S15 | A' | 0.338 | 6.134 eV |
| ▸ | S16 | A" | 0.001 | 6.230 eV |
| ▸ | S17 | A' | 0.082 | 6.278 eV |
| ▸ | S18 | A' | 1.121 | 6.320 eV |
| ▸ | S19 | A' | 0.005 | 6.422 eV |
| ▸ | S20 | A' | 0.006 | 6.432 eV |
| ▸ | S21 | A" | 0.000 | 6.477 eV |
| ▸ | S22 | A" | 0.007 | 6.531 eV |
| ▸ | S23 | A' | 0.097 | 6.550 eV |
| ▸ | S24 | A' | 0.114 | 6.660 eV |
| ▸ | S25 | A' | 0.011 | 6.793 eV |
| ▸ | S26 | A' | 0.004 | 6.809 eV |
| ▸ | S27 | A" | 0.000 | 6.887 eV |
| ▸ | S28 | A" | 0.001 | 6.893 eV |
| ▸ | S29 | A' | 0.006 | 6.917 eV |
| ▸ | S30 | A" | 0.000 | 7.085 eV |
| ▸ | S31 | A' | 0.073 | 7.125 eV |
| ▸ | S32 | A" | 0.000 | 7.166 eV |
| ▸ | S33 | A' | 0.388 | 7.190 eV |
| ▸ | S34 | A' | 0.003 | 7.298 eV |
| ▸ | S35 | A" | 0.001 | 7.309 eV |
| ▸ | S36 | A' | 0.059 | 7.320 eV |
| ▸ | S37 | A" | 0.002 | 7.369 eV |
| ▸ | S38 | A' | 0.080 | 7.381 eV |
| ▸ | S39 | A" | 0.000 | 7.394 eV |
| ▸ | S40 | A' | 0.254 | 7.446 eV |
| ▸ | S41 | A" | 0.001 | 7.473 eV |
| ▸ | S42 | A' | 0.029 | 7.552 eV |
| ▸ | S43 | A' | 0.004 | 7.592 eV |
| ▸ | S44 | A" | 0.006 | 7.599 eV |
| ▸ | S45 | A" | 0.000 | 7.600 eV |
| ▸ | S46 | A" | 0.000 | 7.610 eV |
| ▸ | S47 | A" | 0.002 | 7.692 eV |
| ▸ | S48 | A" | 0.000 | 7.714 eV |
| ▸ | S49 | A" | 0.001 | 7.733 eV |
| ▸ | S50 | A" | 0.000 | 7.771 eV |
| ▸ | S51 | A" | 0.001 | 7.847 eV |
| ▸ | S52 | A' | 0.168 | 7.917 eV |
| ▸ | S53 | A" | 0.000 | 7.932 eV |
| ▸ | S54 | A' | 0.077 | 7.950 eV |
| ▸ | S55 | A" | 0.001 | 8.007 eV |
| ▸ | S56 | A" | 0.000 | 8.013 eV |
| ▸ | S57 | A" | 0.000 | 8.022 eV |
| ▸ | S58 | A" | 0.000 | 8.029 eV |
| ▸ | S59 | A' | 0.008 | 8.050 eV |
| ▸ | S60 | A" | 0.011 | 8.057 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30542.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:01:47
Added 2026-09-10 20:47:03
Legacy ID None
System
Full Name 3-Methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Short Name CID489122
PubChem CID 489122
Formula C21H13N3O2
Mass 339.4 u
Point Group Cs
Orientation xy
Aliases Indolocarbazole deriv. 4g
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 |
|---|---|---|---|---|---|---|---|
| 1530 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix