TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.105 | 4.160 eV |
| ▸ | S2 | — | 0.209 | 4.397 eV |
| ▸ | S3 | — | 0.270 | 5.015 eV |
| ▸ | S4 | — | 0.130 | 5.076 eV |
| ▸ | S5 | — | 1.620 | 5.224 eV |
| ▸ | S6 | — | 0.000 | 5.293 eV |
| ▸ | S7 | — | 0.239 | 5.527 eV |
| ▸ | S8 | — | 0.220 | 5.808 eV |
| ▸ | S9 | — | 0.000 | 5.840 eV |
| ▸ | S10 | — | 0.275 | 5.859 eV |
| ▸ | S11 | — | 0.279 | 5.944 eV |
| ▸ | S12 | — | 0.097 | 6.190 eV |
| ▸ | S13 | — | 0.011 | 6.241 eV |
| ▸ | S14 | — | 0.001 | 6.270 eV |
| ▸ | S15 | — | 0.128 | 6.307 eV |
| ▸ | S16 | — | 0.041 | 6.391 eV |
| ▸ | S17 | — | 0.008 | 6.480 eV |
| ▸ | S18 | — | 0.184 | 6.531 eV |
| ▸ | S19 | — | 0.081 | 6.590 eV |
| ▸ | S20 | — | 0.009 | 6.724 eV |
| ▸ | S21 | — | 0.010 | 6.795 eV |
| ▸ | S22 | — | 0.005 | 6.833 eV |
| ▸ | S23 | — | 0.003 | 6.896 eV |
| ▸ | S24 | — | 0.151 | 6.917 eV |
| ▸ | S25 | — | 0.005 | 6.943 eV |
| ▸ | S26 | — | 0.038 | 7.003 eV |
| ▸ | S27 | — | 0.082 | 7.014 eV |
| ▸ | S28 | — | 0.055 | 7.020 eV |
| ▸ | S29 | — | 0.023 | 7.081 eV |
| ▸ | S30 | — | 0.004 | 7.117 eV |
| ▸ | S31 | — | 0.000 | 7.175 eV |
| ▸ | S32 | — | 0.292 | 7.274 eV |
| ▸ | S33 | — | 0.030 | 7.291 eV |
| ▸ | S34 | — | 0.007 | 7.362 eV |
| ▸ | S35 | — | 0.003 | 7.389 eV |
| ▸ | S36 | — | 0.002 | 7.432 eV |
| ▸ | S37 | — | 0.032 | 7.497 eV |
| ▸ | S38 | — | 0.009 | 7.506 eV |
| ▸ | S39 | — | 0.106 | 7.549 eV |
| ▸ | S40 | — | 0.008 | 7.582 eV |
| ▸ | S41 | — | 0.001 | 7.639 eV |
| ▸ | S42 | — | 0.005 | 7.654 eV |
| ▸ | S43 | — | 0.006 | 7.666 eV |
| ▸ | S44 | — | 0.003 | 7.738 eV |
| ▸ | S45 | — | 0.054 | 7.784 eV |
| ▸ | S46 | — | 0.005 | 7.819 eV |
| ▸ | S47 | — | 0.007 | 7.838 eV |
| ▸ | S48 | — | 0.005 | 7.878 eV |
| ▸ | S49 | — | 0.085 | 7.901 eV |
| ▸ | S50 | — | 0.012 | 7.973 eV |
| ▸ | S51 | — | 0.057 | 8.026 eV |
| ▸ | S52 | — | 0.024 | 8.070 eV |
| ▸ | S53 | — | 0.010 | 8.080 eV |
| ▸ | S54 | — | 0.008 | 8.093 eV |
| ▸ | S55 | — | 0.198 | 8.124 eV |
| ▸ | S56 | — | 0.011 | 8.131 eV |
| ▸ | S57 | — | 0.358 | 8.150 eV |
| ▸ | S58 | — | 0.006 | 8.209 eV |
| ▸ | S59 | — | 0.062 | 8.238 eV |
| ▸ | S60 | — | 0.001 | 8.260 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27456.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:42:51
Added 2026-09-10 20:32:50
Legacy ID None
System
Full Name 5-Methoxy-11,12-dihydroindolo[2,3-a]carbazole-6-carbonitrile
Short Name CID131448
PubChem CID 131448
Formula C20H13N3O
Mass 311.3 u
Point Group C1
Orientation xy
Aliases
6-Methoxy-11,12-dihydroindolo[2,3-a]carbazole-5-carbonitrile
CMIC
Indolo(2,3-a)carbazole-5-carbonitrile, 11,12-dihydro-6-methoxy-
Indolo[2,3-a]carbazole-5-carbonitrile, 11,12-dihydro-6-methoxy-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1478 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix