TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.039 | 4.456 eV |
| ▸ | S2 | — | 0.293 | 4.827 eV |
| ▸ | S3 | — | 0.157 | 5.535 eV |
| ▸ | S4 | — | 0.071 | 5.754 eV |
| ▸ | S5 | — | 0.208 | 5.904 eV |
| ▸ | S6 | — | 1.282 | 6.072 eV |
| ▸ | S7 | — | 0.001 | 6.225 eV |
| ▸ | S8 | — | 0.120 | 6.520 eV |
| ▸ | S9 | — | 0.061 | 6.650 eV |
| ▸ | S10 | — | 0.351 | 6.658 eV |
| ▸ | S11 | — | 0.033 | 6.733 eV |
| ▸ | S12 | — | 0.094 | 6.804 eV |
| ▸ | S13 | — | 0.016 | 6.835 eV |
| ▸ | S14 | — | 0.151 | 6.899 eV |
| ▸ | S15 | — | 0.009 | 6.928 eV |
| ▸ | S16 | — | 0.163 | 6.948 eV |
| ▸ | S17 | — | 0.019 | 7.019 eV |
| ▸ | S18 | — | 0.089 | 7.092 eV |
| ▸ | S19 | — | 0.056 | 7.115 eV |
| ▸ | S20 | — | 0.003 | 7.171 eV |
| ▸ | S21 | — | 0.013 | 7.224 eV |
| ▸ | S22 | — | 0.078 | 7.258 eV |
| ▸ | S23 | — | 0.009 | 7.332 eV |
| ▸ | S24 | — | 0.003 | 7.348 eV |
| ▸ | S25 | — | 0.007 | 7.392 eV |
| ▸ | S26 | — | 0.003 | 7.506 eV |
| ▸ | S27 | — | 0.012 | 7.529 eV |
| ▸ | S28 | — | 0.008 | 7.592 eV |
| ▸ | S29 | — | 0.008 | 7.595 eV |
| ▸ | S30 | — | 0.017 | 7.627 eV |
| ▸ | S31 | — | 0.024 | 7.640 eV |
| ▸ | S32 | — | 0.004 | 7.646 eV |
| ▸ | S33 | — | 0.003 | 7.684 eV |
| ▸ | S34 | — | 0.130 | 7.722 eV |
| ▸ | S35 | — | 0.018 | 7.747 eV |
| ▸ | S36 | — | 0.026 | 7.791 eV |
| ▸ | S37 | — | 0.028 | 7.842 eV |
| ▸ | S38 | — | 0.034 | 7.911 eV |
| ▸ | S39 | — | 0.008 | 7.923 eV |
| ▸ | S40 | — | 0.018 | 7.960 eV |
| ▸ | S41 | — | 0.028 | 7.975 eV |
| ▸ | S42 | — | 0.022 | 8.009 eV |
| ▸ | S43 | — | 0.001 | 8.063 eV |
| ▸ | S44 | — | 0.058 | 8.096 eV |
| ▸ | S45 | — | 0.026 | 8.140 eV |
| ▸ | S46 | — | 0.005 | 8.187 eV |
| ▸ | S47 | — | 0.055 | 8.190 eV |
| ▸ | S48 | — | 0.071 | 8.272 eV |
| ▸ | S49 | — | 0.016 | 8.282 eV |
| ▸ | S50 | — | 0.016 | 8.290 eV |
| ▸ | S51 | — | 0.004 | 8.333 eV |
| ▸ | S52 | — | 0.014 | 8.354 eV |
| ▸ | S53 | — | 0.052 | 8.361 eV |
| ▸ | S54 | — | 0.195 | 8.404 eV |
| ▸ | S55 | — | 0.020 | 8.417 eV |
| ▸ | S56 | — | 0.006 | 8.436 eV |
| ▸ | S57 | — | 0.107 | 8.479 eV |
| ▸ | S58 | — | 0.077 | 8.527 eV |
| ▸ | S59 | — | 0.033 | 8.566 eV |
| ▸ | S60 | — | 0.000 | 8.577 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22331.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:16:20
Added 2026-09-10 19:37:21
Legacy ID None
System
Full Name 2-(1-Imidazol-1-ylethyl)-9H-carbazole
Short Name 2-(1-Imidazol-1-ylethyl)-9H-carbazole
PubChem CID 18976091
Formula C17H15N3
Mass 261.3 u
Point Group C1
Orientation xz
Aliases 2-[1-(1H-imidazol-1-yl) ethyl]carbazole
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 |
|---|---|---|---|---|---|---|---|
| 1196 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix