TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.066 | 4.260 eV |
| ▸ | S2 | A' | 0.214 | 4.861 eV |
| ▸ | S3 | A' | 0.229 | 5.391 eV |
| ▸ | S4 | A' | 0.345 | 5.864 eV |
| ▸ | S5 | A" | 0.000 | 5.901 eV |
| ▸ | S6 | A' | 0.607 | 6.054 eV |
| ▸ | S7 | A' | 0.167 | 6.471 eV |
| ▸ | S8 | A" | 0.008 | 6.548 eV |
| ▸ | S9 | A' | 0.713 | 6.555 eV |
| ▸ | S10 | A" | 0.003 | 6.800 eV |
| ▸ | S11 | A' | 0.011 | 6.860 eV |
| ▸ | S12 | A" | 0.007 | 6.896 eV |
| ▸ | S13 | A' | 0.346 | 6.979 eV |
| ▸ | S14 | A" | 0.002 | 6.986 eV |
| ▸ | S15 | A" | 0.001 | 7.228 eV |
| ▸ | S16 | A' | 0.196 | 7.240 eV |
| ▸ | S17 | A" | 0.002 | 7.367 eV |
| ▸ | S18 | A" | 0.001 | 7.399 eV |
| ▸ | S19 | A" | 0.002 | 7.494 eV |
| ▸ | S20 | A' | 0.192 | 7.512 eV |
| ▸ | S21 | A" | 0.005 | 7.567 eV |
| ▸ | S22 | A" | 0.008 | 7.602 eV |
| ▸ | S23 | A' | 0.229 | 7.700 eV |
| ▸ | S24 | A" | 0.003 | 7.742 eV |
| ▸ | S25 | A" | 0.003 | 7.786 eV |
| ▸ | S26 | A' | 0.014 | 7.834 eV |
| ▸ | S27 | A" | 0.000 | 7.886 eV |
| ▸ | S28 | A" | 0.000 | 7.911 eV |
| ▸ | S29 | A" | 0.001 | 7.971 eV |
| ▸ | S30 | A' | 0.171 | 8.103 eV |
| ▸ | S31 | A" | 0.000 | 8.232 eV |
| ▸ | S32 | A" | 0.000 | 8.249 eV |
| ▸ | S33 | A' | 0.221 | 8.266 eV |
| ▸ | S34 | A" | 0.002 | 8.358 eV |
| ▸ | S35 | A" | 0.002 | 8.442 eV |
| ▸ | S36 | A" | 0.004 | 8.473 eV |
| ▸ | S37 | A" | 0.000 | 8.510 eV |
| ▸ | S38 | A" | 0.000 | 8.570 eV |
| ▸ | S39 | A" | 0.000 | 8.589 eV |
| ▸ | S40 | A' | 0.206 | 8.608 eV |
| ▸ | S41 | A" | 0.000 | 8.660 eV |
| ▸ | S42 | A' | 0.031 | 8.716 eV |
| ▸ | S43 | A" | 0.001 | 8.723 eV |
| ▸ | S44 | A" | 0.003 | 8.775 eV |
| ▸ | S45 | A" | 0.001 | 8.799 eV |
| ▸ | S46 | A' | 0.030 | 8.847 eV |
| ▸ | S47 | A' | 0.247 | 8.854 eV |
| ▸ | S48 | A" | 0.016 | 8.861 eV |
| ▸ | S49 | A" | 0.003 | 8.923 eV |
| ▸ | S50 | A" | 0.000 | 9.036 eV |
| ▸ | S51 | A" | 0.002 | 9.041 eV |
| ▸ | S52 | A" | 0.006 | 9.082 eV |
| ▸ | S53 | A" | 0.006 | 9.181 eV |
| ▸ | S54 | A" | 0.005 | 9.187 eV |
| ▸ | S55 | A" | 0.002 | 9.231 eV |
| ▸ | S56 | A' | 0.065 | 9.261 eV |
| ▸ | S57 | A" | 0.000 | 9.357 eV |
| ▸ | S58 | A" | 0.000 | 9.398 eV |
| ▸ | S59 | A' | 0.093 | 9.454 eV |
| ▸ | S60 | A' | 0.018 | 9.475 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17185.11
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:11:10
Added 2026-09-10 19:52:05
Legacy ID None
System
Full Name 3-Methoxy-9H-carbazole
Short Name 3-Methoxy-9H-carbazole
PubChem CID 519621
Formula C13H11NO
Mass 197.2 u
Point Group Cs
Orientation yx
Aliases
3-Methoxycarbazol
9H-Carbazole, 3-methoxy-
Carbazole, 3-methoxy-
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 |
|---|---|---|---|---|---|---|---|
| 1278 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix