TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.031 | 4.553 eV |
| ▸ | S2 | A' | 0.244 | 4.876 eV |
| ▸ | S3 | A' | 0.146 | 5.548 eV |
| ▸ | S4 | A' | 0.120 | 5.883 eV |
| ▸ | S5 | A" | 0.000 | 6.129 eV |
| ▸ | S6 | A' | 1.459 | 6.136 eV |
| ▸ | S7 | A' | 0.117 | 6.504 eV |
| ▸ | S8 | A" | 0.000 | 6.695 eV |
| ▸ | S9 | A' | 0.177 | 6.792 eV |
| ▸ | S10 | A' | 0.433 | 6.848 eV |
| ▸ | S11 | A' | 0.005 | 6.927 eV |
| ▸ | S12 | A" | 0.000 | 7.020 eV |
| ▸ | S13 | A" | 0.002 | 7.100 eV |
| ▸ | S14 | A' | 0.254 | 7.173 eV |
| ▸ | S15 | A" | 0.000 | 7.213 eV |
| ▸ | S16 | A" | 0.001 | 7.266 eV |
| ▸ | S17 | A" | 0.004 | 7.565 eV |
| ▸ | S18 | A" | 0.000 | 7.606 eV |
| ▸ | S19 | A" | 0.000 | 7.659 eV |
| ▸ | S20 | A' | 0.205 | 7.689 eV |
| ▸ | S21 | A" | 0.003 | 7.705 eV |
| ▸ | S22 | A" | 0.001 | 7.740 eV |
| ▸ | S23 | A" | 0.002 | 7.769 eV |
| ▸ | S24 | A" | 0.000 | 7.831 eV |
| ▸ | S25 | A' | 0.018 | 7.870 eV |
| ▸ | S26 | A' | 0.042 | 8.020 eV |
| ▸ | S27 | A" | 0.000 | 8.037 eV |
| ▸ | S28 | A" | 0.013 | 8.094 eV |
| ▸ | S29 | A' | 0.115 | 8.094 eV |
| ▸ | S30 | A" | 0.000 | 8.131 eV |
| ▸ | S31 | A" | 0.000 | 8.304 eV |
| ▸ | S32 | A" | 0.001 | 8.322 eV |
| ▸ | S33 | A" | 0.001 | 8.349 eV |
| ▸ | S34 | A" | 0.002 | 8.377 eV |
| ▸ | S35 | A' | 0.147 | 8.520 eV |
| ▸ | S36 | A" | 0.000 | 8.534 eV |
| ▸ | S37 | A" | 0.000 | 8.561 eV |
| ▸ | S38 | A' | 0.458 | 8.577 eV |
| ▸ | S39 | A" | 0.001 | 8.608 eV |
| ▸ | S40 | A" | 0.000 | 8.632 eV |
| ▸ | S41 | A" | 0.003 | 8.716 eV |
| ▸ | S42 | A" | 0.000 | 8.789 eV |
| ▸ | S43 | A" | 0.000 | 8.840 eV |
| ▸ | S44 | A' | 0.168 | 8.864 eV |
| ▸ | S45 | A" | 0.001 | 8.968 eV |
| ▸ | S46 | A" | 0.002 | 8.998 eV |
| ▸ | S47 | A' | 0.091 | 9.073 eV |
| ▸ | S48 | A" | 0.000 | 9.086 eV |
| ▸ | S49 | A" | 0.000 | 9.127 eV |
| ▸ | S50 | A" | 0.005 | 9.215 eV |
| ▸ | S51 | A" | 0.000 | 9.260 eV |
| ▸ | S52 | A' | 0.038 | 9.288 eV |
| ▸ | S53 | A' | 0.116 | 9.299 eV |
| ▸ | S54 | A' | 0.021 | 9.350 eV |
| ▸ | S55 | A" | 0.000 | 9.464 eV |
| ▸ | S56 | A" | 0.001 | 9.476 eV |
| ▸ | S57 | A" | 0.003 | 9.492 eV |
| ▸ | S58 | A" | 0.005 | 9.505 eV |
| ▸ | S59 | A" | 0.002 | 9.543 eV |
| ▸ | S60 | A" | 0.001 | 9.645 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 09:21:51
Added 2026-09-10 19:42:46
Legacy ID None
System
Full Name 2-Methyl-9H-carbazole
Short Name 2-methylcarbazole
PubChem CID 19290
Formula C13H11N
Mass 181.2 u
Point Group Cs
Orientation yx
Aliases
9H-Carbazole, 2-methyl-
Carbazole, 2-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1230 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix