TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.052 | 4.479 eV |
| ▸ | S2 | A' | 0.195 | 4.902 eV |
| ▸ | S3 | A' | 0.127 | 5.570 eV |
| ▸ | S4 | A" | 0.000 | 5.950 eV |
| ▸ | S5 | A' | 0.111 | 5.952 eV |
| ▸ | S6 | A' | 1.176 | 6.096 eV |
| ▸ | S7 | A' | 0.118 | 6.567 eV |
| ▸ | S8 | A" | 0.000 | 6.663 eV |
| ▸ | S9 | A' | 0.468 | 6.682 eV |
| ▸ | S10 | A' | 0.168 | 6.902 eV |
| ▸ | S11 | A' | 0.107 | 6.951 eV |
| ▸ | S12 | A" | 0.001 | 6.988 eV |
| ▸ | S13 | A" | 0.004 | 7.085 eV |
| ▸ | S14 | A' | 0.286 | 7.128 eV |
| ▸ | S15 | A" | 0.000 | 7.324 eV |
| ▸ | S16 | A" | 0.004 | 7.358 eV |
| ▸ | S17 | A" | 0.000 | 7.439 eV |
| ▸ | S18 | A" | 0.004 | 7.567 eV |
| ▸ | S19 | A" | 0.005 | 7.632 eV |
| ▸ | S20 | A' | 0.220 | 7.679 eV |
| ▸ | S21 | A" | 0.000 | 7.699 eV |
| ▸ | S22 | A" | 0.000 | 7.727 eV |
| ▸ | S23 | A' | 0.058 | 7.811 eV |
| ▸ | S24 | A" | 0.000 | 7.858 eV |
| ▸ | S25 | A" | 0.000 | 7.907 eV |
| ▸ | S26 | A" | 0.000 | 7.964 eV |
| ▸ | S27 | A' | 0.171 | 7.981 eV |
| ▸ | S28 | A" | 0.000 | 8.081 eV |
| ▸ | S29 | A' | 0.071 | 8.136 eV |
| ▸ | S30 | A" | 0.001 | 8.229 eV |
| ▸ | S31 | A" | 0.000 | 8.257 eV |
| ▸ | S32 | A" | 0.001 | 8.349 eV |
| ▸ | S33 | A' | 0.075 | 8.444 eV |
| ▸ | S34 | A" | 0.001 | 8.493 eV |
| ▸ | S35 | A" | 0.005 | 8.562 eV |
| ▸ | S36 | A" | 0.000 | 8.579 eV |
| ▸ | S37 | A" | 0.001 | 8.620 eV |
| ▸ | S38 | A" | 0.000 | 8.642 eV |
| ▸ | S39 | A" | 0.000 | 8.654 eV |
| ▸ | S40 | A' | 0.622 | 8.684 eV |
| ▸ | S41 | A" | 0.000 | 8.748 eV |
| ▸ | S42 | A" | 0.003 | 8.805 eV |
| ▸ | S43 | A' | 0.136 | 8.830 eV |
| ▸ | S44 | A" | 0.000 | 8.888 eV |
| ▸ | S45 | A" | 0.000 | 8.918 eV |
| ▸ | S46 | A' | 0.201 | 8.927 eV |
| ▸ | S47 | A" | 0.005 | 8.976 eV |
| ▸ | S48 | A" | 0.000 | 9.031 eV |
| ▸ | S49 | A' | 0.040 | 9.037 eV |
| ▸ | S50 | A" | 0.001 | 9.103 eV |
| ▸ | S51 | A" | 0.001 | 9.259 eV |
| ▸ | S52 | A' | 0.002 | 9.300 eV |
| ▸ | S53 | A" | 0.004 | 9.362 eV |
| ▸ | S54 | A" | 0.000 | 9.394 eV |
| ▸ | S55 | A" | 0.000 | 9.419 eV |
| ▸ | S56 | A' | 0.032 | 9.429 eV |
| ▸ | S57 | A" | 0.007 | 9.508 eV |
| ▸ | S58 | A" | 0.005 | 9.548 eV |
| ▸ | S59 | A" | 0.001 | 9.566 eV |
| ▸ | S60 | A" | 0.003 | 9.610 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -15138.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:06:17
Added 2026-09-10 19:27:06
Legacy ID None
System
Full Name 1-Methyl-9H-carbazole
Short Name 1-methyl-carbazole
PubChem CID 23011
Formula C13H11N
Mass 181.2 u
Point Group Cs
Orientation xy
Aliases
1-methyl carbazole
1-METHYLCARBAZOLE
9H-Carbazole, 1-methyl-
Carbazole, 1-methyl-
METHYLCARBAZOLE
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 |
|---|---|---|---|---|---|---|---|
| 1145 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix