TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.032 | 4.539 eV |
| ▸ | S2 | — | 0.278 | 4.864 eV |
| ▸ | S3 | — | 0.154 | 5.553 eV |
| ▸ | S4 | — | 0.099 | 5.890 eV |
| ▸ | S5 | — | 0.989 | 6.114 eV |
| ▸ | S6 | — | 0.492 | 6.121 eV |
| ▸ | S7 | — | 0.100 | 6.518 eV |
| ▸ | S8 | — | 0.001 | 6.692 eV |
| ▸ | S9 | — | 0.269 | 6.766 eV |
| ▸ | S10 | — | 0.324 | 6.839 eV |
| ▸ | S11 | — | 0.027 | 6.911 eV |
| ▸ | S12 | — | 0.016 | 6.986 eV |
| ▸ | S13 | — | 0.018 | 7.091 eV |
| ▸ | S14 | — | 0.215 | 7.169 eV |
| ▸ | S15 | — | 0.040 | 7.202 eV |
| ▸ | S16 | — | 0.002 | 7.269 eV |
| ▸ | S17 | — | 0.006 | 7.554 eV |
| ▸ | S18 | — | 0.001 | 7.591 eV |
| ▸ | S19 | — | 0.001 | 7.630 eV |
| ▸ | S20 | — | 0.012 | 7.648 eV |
| ▸ | S21 | — | 0.178 | 7.696 eV |
| ▸ | S22 | — | 0.006 | 7.716 eV |
| ▸ | S23 | — | 0.013 | 7.730 eV |
| ▸ | S24 | — | 0.001 | 7.842 eV |
| ▸ | S25 | — | 0.029 | 7.862 eV |
| ▸ | S26 | — | 0.003 | 7.924 eV |
| ▸ | S27 | — | 0.062 | 8.023 eV |
| ▸ | S28 | — | 0.010 | 8.061 eV |
| ▸ | S29 | — | 0.096 | 8.094 eV |
| ▸ | S30 | — | 0.008 | 8.119 eV |
| ▸ | S31 | — | 0.001 | 8.190 eV |
| ▸ | S32 | — | 0.001 | 8.305 eV |
| ▸ | S33 | — | 0.007 | 8.306 eV |
| ▸ | S34 | — | 0.015 | 8.349 eV |
| ▸ | S35 | — | 0.041 | 8.381 eV |
| ▸ | S36 | — | 0.006 | 8.443 eV |
| ▸ | S37 | — | 0.015 | 8.463 eV |
| ▸ | S38 | — | 0.065 | 8.480 eV |
| ▸ | S39 | — | 0.022 | 8.529 eV |
| ▸ | S40 | — | 0.002 | 8.556 eV |
| ▸ | S41 | — | 0.003 | 8.625 eV |
| ▸ | S42 | — | 0.518 | 8.657 eV |
| ▸ | S43 | — | 0.001 | 8.697 eV |
| ▸ | S44 | — | 0.004 | 8.759 eV |
| ▸ | S45 | — | 0.008 | 8.829 eV |
| ▸ | S46 | — | 0.035 | 8.857 eV |
| ▸ | S47 | — | 0.103 | 8.860 eV |
| ▸ | S48 | — | 0.003 | 8.957 eV |
| ▸ | S49 | — | 0.006 | 8.986 eV |
| ▸ | S50 | — | 0.051 | 9.047 eV |
| ▸ | S51 | — | 0.014 | 9.059 eV |
| ▸ | S52 | — | 0.014 | 9.103 eV |
| ▸ | S53 | — | 0.003 | 9.194 eV |
| ▸ | S54 | — | 0.002 | 9.212 eV |
| ▸ | S55 | — | 0.063 | 9.271 eV |
| ▸ | S56 | — | 0.009 | 9.288 eV |
| ▸ | S57 | — | 0.005 | 9.346 eV |
| ▸ | S58 | — | 0.006 | 9.388 eV |
| ▸ | S59 | — | 0.004 | 9.459 eV |
| ▸ | S60 | — | 0.017 | 9.510 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16207.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:15:31
Added 2026-09-10 19:39:51
Legacy ID None
System
Full Name 2-Ethyl-9H-carbazole
Short Name 2-ethyl-9H-carbazole
PubChem CID 138537
Formula C14H13N
Mass 195.3 u
Point Group C1
Orientation xz
Aliases
2-ethyl-carbazole
9H-Carbazole, 2-ethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1212 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix