TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.002 | 4.192 eV |
| ▸ | S2 | B2 | 0.046 | 4.336 eV |
| ▸ | S3 | B2 | 0.077 | 4.493 eV |
| ▸ | S4 | A1 | 0.028 | 4.750 eV |
| ▸ | S5 | B2 | 2.042 | 5.030 eV |
| ▸ | S6 | A1 | 0.260 | 5.228 eV |
| ▸ | S7 | B2 | 0.286 | 5.576 eV |
| ▸ | S8 | A1 | 0.004 | 5.645 eV |
| ▸ | S9 | A2 | 0.000 | 5.918 eV |
| ▸ | S10 | B1 | 0.001 | 5.982 eV |
| ▸ | S11 | A1 | 0.024 | 6.123 eV |
| ▸ | S12 | B2 | 0.070 | 6.215 eV |
| ▸ | S13 | B2 | 0.282 | 6.231 eV |
| ▸ | S14 | A1 | 0.005 | 6.306 eV |
| ▸ | S15 | B2 | 0.137 | 6.355 eV |
| ▸ | S16 | B2 | 0.366 | 6.465 eV |
| ▸ | S17 | A1 | 0.133 | 6.533 eV |
| ▸ | S18 | B2 | 0.075 | 6.696 eV |
| ▸ | S19 | A1 | 0.527 | 6.744 eV |
| ▸ | S20 | B1 | 0.002 | 6.914 eV |
| ▸ | S21 | B2 | 0.057 | 6.958 eV |
| ▸ | S22 | A1 | 0.002 | 6.967 eV |
| ▸ | S23 | A2 | 0.000 | 6.990 eV |
| ▸ | S24 | A1 | 0.061 | 7.109 eV |
| ▸ | S25 | B1 | 0.000 | 7.152 eV |
| ▸ | S26 | A2 | 0.000 | 7.173 eV |
| ▸ | S27 | A1 | 0.656 | 7.243 eV |
| ▸ | S28 | A2 | 0.000 | 7.362 eV |
| ▸ | S29 | B2 | 0.009 | 7.394 eV |
| ▸ | S30 | A1 | 0.269 | 7.423 eV |
| ▸ | S31 | B1 | 0.000 | 7.443 eV |
| ▸ | S32 | A2 | 0.000 | 7.451 eV |
| ▸ | S33 | B1 | 0.003 | 7.458 eV |
| ▸ | S34 | A2 | 0.000 | 7.463 eV |
| ▸ | S35 | B1 | 0.003 | 7.498 eV |
| ▸ | S36 | A2 | 0.000 | 7.529 eV |
| ▸ | S37 | A2 | 0.000 | 7.592 eV |
| ▸ | S38 | B1 | 0.001 | 7.612 eV |
| ▸ | S39 | B1 | 0.001 | 7.654 eV |
| ▸ | S40 | A1 | 0.057 | 7.689 eV |
| ▸ | S41 | B2 | 0.023 | 7.729 eV |
| ▸ | S42 | A2 | 0.000 | 7.751 eV |
| ▸ | S43 | A1 | 0.079 | 7.752 eV |
| ▸ | S44 | A2 | 0.000 | 7.760 eV |
| ▸ | S45 | B1 | 0.000 | 7.828 eV |
| ▸ | S46 | B1 | 0.006 | 7.853 eV |
| ▸ | S47 | B2 | 0.008 | 7.890 eV |
| ▸ | S48 | B1 | 0.001 | 7.960 eV |
| ▸ | S49 | B1 | 0.001 | 7.988 eV |
| ▸ | S50 | A2 | 0.000 | 8.009 eV |
| ▸ | S51 | B2 | 0.074 | 8.024 eV |
| ▸ | S52 | A2 | 0.000 | 8.045 eV |
| ▸ | S53 | A1 | 0.017 | 8.119 eV |
| ▸ | S54 | B1 | 0.009 | 8.143 eV |
| ▸ | S55 | B2 | 0.080 | 8.150 eV |
| ▸ | S56 | A2 | 0.000 | 8.203 eV |
| ▸ | S57 | B1 | 0.002 | 8.276 eV |
| ▸ | S58 | A2 | 0.000 | 8.283 eV |
| ▸ | S59 | B1 | 0.001 | 8.327 eV |
| ▸ | S60 | B2 | 0.421 | 8.330 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22429.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:20:07
Added 2026-09-10 09:29:49
Legacy ID None
System
Full Name Dibenzo[a,i]carbazole
Short Name 1,2:7,8-dibenzocarbazole
PubChem CID 9200
Formula C20H13N
Mass 267.3 u
Point Group C2v
Orientation yz
Aliases
1,2:7,8Dibenzocarbazole
12-azapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
13-Aza-13H-dibenzo[a,i]fluorene
13Aza13Hdibenzo[a,i]fluorene
13H-Dibenzo[a,i]carbazole
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 |
|---|---|---|---|---|---|---|---|
| 1107 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix