TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.084 | 3.967 eV |
| ▸ | S2 | A' | 0.033 | 4.315 eV |
| ▸ | S3 | A" | 0.001 | 4.737 eV |
| ▸ | S4 | A' | 0.309 | 5.072 eV |
| ▸ | S5 | A' | 1.363 | 5.351 eV |
| ▸ | S6 | A' | 0.139 | 5.518 eV |
| ▸ | S7 | A" | 0.003 | 5.683 eV |
| ▸ | S8 | A" | 0.001 | 5.789 eV |
| ▸ | S9 | A' | 0.680 | 5.906 eV |
| ▸ | S10 | A' | 0.149 | 6.010 eV |
| ▸ | S11 | A' | 0.128 | 6.232 eV |
| ▸ | S12 | A' | 0.246 | 6.366 eV |
| ▸ | S13 | A' | 0.069 | 6.515 eV |
| ▸ | S14 | A' | 0.169 | 6.684 eV |
| ▸ | S15 | A' | 0.191 | 6.710 eV |
| ▸ | S16 | A" | 0.003 | 6.719 eV |
| ▸ | S17 | A' | 0.023 | 6.816 eV |
| ▸ | S18 | A" | 0.000 | 6.935 eV |
| ▸ | S19 | A" | 0.002 | 6.980 eV |
| ▸ | S20 | A" | 0.000 | 7.014 eV |
| ▸ | S21 | A" | 0.000 | 7.076 eV |
| ▸ | S22 | A' | 0.066 | 7.185 eV |
| ▸ | S23 | A" | 0.003 | 7.213 eV |
| ▸ | S24 | A" | 0.004 | 7.287 eV |
| ▸ | S25 | A' | 0.048 | 7.424 eV |
| ▸ | S26 | A' | 0.005 | 7.484 eV |
| ▸ | S27 | A" | 0.001 | 7.500 eV |
| ▸ | S28 | A" | 0.000 | 7.563 eV |
| ▸ | S29 | A' | 0.143 | 7.579 eV |
| ▸ | S30 | A" | 0.003 | 7.632 eV |
| ▸ | S31 | A" | 0.001 | 7.733 eV |
| ▸ | S32 | A' | 0.094 | 7.789 eV |
| ▸ | S33 | A" | 0.000 | 7.839 eV |
| ▸ | S34 | A" | 0.001 | 7.869 eV |
| ▸ | S35 | A" | 0.000 | 7.908 eV |
| ▸ | S36 | A' | 0.103 | 8.005 eV |
| ▸ | S37 | A" | 0.002 | 8.044 eV |
| ▸ | S38 | A' | 0.016 | 8.049 eV |
| ▸ | S39 | A" | 0.002 | 8.081 eV |
| ▸ | S40 | A" | 0.001 | 8.122 eV |
| ▸ | S41 | A' | 0.219 | 8.158 eV |
| ▸ | S42 | A" | 0.001 | 8.173 eV |
| ▸ | S43 | A" | 0.000 | 8.177 eV |
| ▸ | S44 | A' | 0.168 | 8.289 eV |
| ▸ | S45 | A" | 0.001 | 8.316 eV |
| ▸ | S46 | A' | 0.016 | 8.342 eV |
| ▸ | S47 | A" | 0.000 | 8.345 eV |
| ▸ | S48 | A" | 0.002 | 8.430 eV |
| ▸ | S49 | A" | 0.000 | 8.455 eV |
| ▸ | S50 | A" | 0.000 | 8.472 eV |
| ▸ | S51 | A' | 0.078 | 8.473 eV |
| ▸ | S52 | A" | 0.000 | 8.537 eV |
| ▸ | S53 | A" | 0.003 | 8.556 eV |
| ▸ | S54 | A' | 0.032 | 8.575 eV |
| ▸ | S55 | A' | 0.114 | 8.638 eV |
| ▸ | S56 | A" | 0.001 | 8.721 eV |
| ▸ | S57 | A" | 0.001 | 8.727 eV |
| ▸ | S58 | A' | 0.360 | 8.730 eV |
| ▸ | S59 | A" | 0.002 | 8.796 eV |
| ▸ | S60 | A" | 0.000 | 8.801 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19755.49
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:46:13
Added 2026-09-10 20:06:04
Legacy ID None
System
Full Name 5-Methyl-6H-pyrido[4,3-b]carbazole
Short Name 5-Methyl-6H-pyrido[4,3-b]carbazole
PubChem CID 77917
Formula C16H12N2
Mass 232.3 u
Point Group Cs
Orientation xy
Aliases
6H-Pyrido(4,3-b)carbazole, 5-methyl-
6H-Pyrido[4,3-b]carbazole, 5-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1358 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix