TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.050 eV |
| ▸ | S2 | A' | 0.053 | 4.184 eV |
| ▸ | S3 | A' | 0.517 | 4.618 eV |
| ▸ | S4 | A' | 0.006 | 5.367 eV |
| ▸ | S5 | A' | 0.456 | 5.801 eV |
| ▸ | S6 | A' | 0.680 | 5.941 eV |
| ▸ | S7 | A' | 0.469 | 5.964 eV |
| ▸ | S8 | A" | 0.000 | 6.155 eV |
| ▸ | S9 | A' | 0.044 | 6.249 eV |
| ▸ | S10 | A' | 0.021 | 6.560 eV |
| ▸ | S11 | A" | 0.000 | 6.618 eV |
| ▸ | S12 | A" | 0.000 | 6.846 eV |
| ▸ | S13 | A' | 0.220 | 6.869 eV |
| ▸ | S14 | A' | 0.356 | 7.023 eV |
| ▸ | S15 | A" | 0.001 | 7.103 eV |
| ▸ | S16 | A" | 0.000 | 7.218 eV |
| ▸ | S17 | A' | 0.042 | 7.288 eV |
| ▸ | S18 | A" | 0.001 | 7.298 eV |
| ▸ | S19 | A" | 0.001 | 7.431 eV |
| ▸ | S20 | A" | 0.000 | 7.466 eV |
| ▸ | S21 | A" | 0.003 | 7.471 eV |
| ▸ | S22 | A' | 0.029 | 7.519 eV |
| ▸ | S23 | A" | 0.000 | 7.587 eV |
| ▸ | S24 | A' | 0.439 | 7.654 eV |
| ▸ | S25 | A" | 0.001 | 7.692 eV |
| ▸ | S26 | A" | 0.009 | 7.749 eV |
| ▸ | S27 | A' | 0.043 | 7.767 eV |
| ▸ | S28 | A' | 0.039 | 7.871 eV |
| ▸ | S29 | A" | 0.001 | 7.899 eV |
| ▸ | S30 | A" | 0.000 | 7.921 eV |
| ▸ | S31 | A' | 0.001 | 7.954 eV |
| ▸ | S32 | A" | 0.000 | 8.056 eV |
| ▸ | S33 | A" | 0.000 | 8.119 eV |
| ▸ | S34 | A' | 0.050 | 8.127 eV |
| ▸ | S35 | A" | 0.000 | 8.154 eV |
| ▸ | S36 | A" | 0.001 | 8.190 eV |
| ▸ | S37 | A' | 0.059 | 8.228 eV |
| ▸ | S38 | A' | 0.308 | 8.416 eV |
| ▸ | S39 | A" | 0.003 | 8.448 eV |
| ▸ | S40 | A" | 0.000 | 8.476 eV |
| ▸ | S41 | A" | 0.001 | 8.487 eV |
| ▸ | S42 | A" | 0.000 | 8.534 eV |
| ▸ | S43 | A" | 0.000 | 8.606 eV |
| ▸ | S44 | A' | 0.076 | 8.611 eV |
| ▸ | S45 | A" | 0.007 | 8.651 eV |
| ▸ | S46 | A' | 0.006 | 8.714 eV |
| ▸ | S47 | A" | 0.008 | 8.732 eV |
| ▸ | S48 | A" | 0.000 | 8.736 eV |
| ▸ | S49 | A" | 0.000 | 8.762 eV |
| ▸ | S50 | A' | 0.259 | 8.781 eV |
| ▸ | S51 | A" | 0.000 | 8.849 eV |
| ▸ | S52 | A" | 0.000 | 8.857 eV |
| ▸ | S53 | A' | 0.036 | 8.858 eV |
| ▸ | S54 | A" | 0.000 | 8.918 eV |
| ▸ | S55 | A" | 0.001 | 8.926 eV |
| ▸ | S56 | A" | 0.003 | 8.972 eV |
| ▸ | S57 | A" | 0.000 | 9.033 eV |
| ▸ | S58 | A" | 0.001 | 9.094 eV |
| ▸ | S59 | A" | 0.000 | 9.121 eV |
| ▸ | S60 | A' | 0.077 | 9.228 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18222.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:32:41
Added 2026-09-10 19:37:59
Legacy ID None
System
Full Name 1-(9H-carbazol-2-yl)ethanone
Short Name 2-acetylcarbazole
PubChem CID 267332
Formula C14H11NO
Mass 209.2 u
Point Group Cs
Orientation xy
Aliases
2-acetyl carbazole
Ethanone, 1-(9H-carbazol-2-yl)-
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 |
|---|---|---|---|---|---|---|---|
| 1199 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix