TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.016 | 4.580 eV |
| ▸ | S2 | A' | 0.325 | 4.736 eV |
| ▸ | S3 | A' | 0.126 | 5.535 eV |
| ▸ | S4 | A' | 0.199 | 5.749 eV |
| ▸ | S5 | A' | 1.262 | 6.087 eV |
| ▸ | S6 | A" | 0.000 | 6.136 eV |
| ▸ | S7 | A' | 0.097 | 6.497 eV |
| ▸ | S8 | A" | 0.001 | 6.582 eV |
| ▸ | S9 | A" | 0.012 | 6.789 eV |
| ▸ | S10 | A' | 0.172 | 6.794 eV |
| ▸ | S11 | A' | 0.502 | 6.866 eV |
| ▸ | S12 | A' | 0.119 | 6.937 eV |
| ▸ | S13 | A" | 0.008 | 7.030 eV |
| ▸ | S14 | A' | 0.273 | 7.074 eV |
| ▸ | S15 | A" | 0.005 | 7.091 eV |
| ▸ | S16 | A" | 0.000 | 7.125 eV |
| ▸ | S17 | A" | 0.002 | 7.257 eV |
| ▸ | S18 | A" | 0.000 | 7.511 eV |
| ▸ | S19 | A" | 0.000 | 7.542 eV |
| ▸ | S20 | A' | 0.058 | 7.583 eV |
| ▸ | S21 | A" | 0.000 | 7.635 eV |
| ▸ | S22 | A" | 0.000 | 7.676 eV |
| ▸ | S23 | A' | 0.047 | 7.744 eV |
| ▸ | S24 | A" | 0.001 | 7.756 eV |
| ▸ | S25 | A" | 0.003 | 7.775 eV |
| ▸ | S26 | A" | 0.001 | 7.902 eV |
| ▸ | S27 | A" | 0.001 | 8.002 eV |
| ▸ | S28 | A' | 0.131 | 8.022 eV |
| ▸ | S29 | A" | 0.009 | 8.088 eV |
| ▸ | S30 | A' | 0.017 | 8.094 eV |
| ▸ | S31 | A" | 0.000 | 8.152 eV |
| ▸ | S32 | A" | 0.006 | 8.189 eV |
| ▸ | S33 | A' | 0.102 | 8.263 eV |
| ▸ | S34 | A" | 0.000 | 8.307 eV |
| ▸ | S35 | A" | 0.001 | 8.311 eV |
| ▸ | S36 | A" | 0.000 | 8.483 eV |
| ▸ | S37 | A" | 0.001 | 8.497 eV |
| ▸ | S38 | A' | 0.574 | 8.548 eV |
| ▸ | S39 | A" | 0.006 | 8.581 eV |
| ▸ | S40 | A" | 0.001 | 8.634 eV |
| ▸ | S41 | A" | 0.000 | 8.665 eV |
| ▸ | S42 | A' | 0.129 | 8.732 eV |
| ▸ | S43 | A" | 0.007 | 8.734 eV |
| ▸ | S44 | A" | 0.001 | 8.783 eV |
| ▸ | S45 | A" | 0.000 | 8.901 eV |
| ▸ | S46 | A' | 0.082 | 8.903 eV |
| ▸ | S47 | A' | 0.047 | 8.927 eV |
| ▸ | S48 | A" | 0.001 | 8.927 eV |
| ▸ | S49 | A" | 0.001 | 8.985 eV |
| ▸ | S50 | A" | 0.002 | 9.043 eV |
| ▸ | S51 | A" | 0.001 | 9.054 eV |
| ▸ | S52 | A" | 0.009 | 9.070 eV |
| ▸ | S53 | A" | 0.000 | 9.126 eV |
| ▸ | S54 | A' | 0.119 | 9.148 eV |
| ▸ | S55 | A" | 0.008 | 9.180 eV |
| ▸ | S56 | A" | 0.000 | 9.196 eV |
| ▸ | S57 | A" | 0.000 | 9.257 eV |
| ▸ | S58 | A" | 0.004 | 9.337 eV |
| ▸ | S59 | A' | 0.004 | 9.390 eV |
| ▸ | S60 | A" | 0.002 | 9.425 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17185.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:07:00
Added 2026-09-10 19:41:50
Legacy ID None
System
Full Name 2-Methoxy-9H-carbazole
Short Name 2-methoxy-9H-carbazole
PubChem CID 10797986
Formula C13H11NO
Mass 197.2 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1224 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix