TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.163 | 2.701 eV |
| ▸ | S2 | A1 | 0.073 | 3.417 eV |
| ▸ | S3 | B1 | 0.000 | 3.473 eV |
| ▸ | S4 | A2 | 0.000 | 3.478 eV |
| ▸ | S5 | B2 | 0.051 | 3.780 eV |
| ▸ | S6 | A1 | 0.004 | 3.821 eV |
| ▸ | S7 | B2 | 0.186 | 3.977 eV |
| ▸ | S8 | B2 | 0.201 | 4.229 eV |
| ▸ | S9 | A1 | 0.024 | 4.249 eV |
| ▸ | S10 | A1 | 0.035 | 4.513 eV |
| ▸ | S11 | B2 | 0.067 | 4.542 eV |
| ▸ | S12 | B2 | 0.060 | 4.661 eV |
| ▸ | S13 | A1 | 0.000 | 4.806 eV |
| ▸ | S14 | A1 | 0.000 | 4.923 eV |
| ▸ | S15 | B2 | 0.067 | 5.002 eV |
| ▸ | S16 | A1 | 0.020 | 5.073 eV |
| ▸ | S17 | A1 | 0.328 | 5.179 eV |
| ▸ | S18 | B2 | 0.121 | 5.195 eV |
| ▸ | S19 | B2 | 0.133 | 5.373 eV |
| ▸ | S20 | B1 | 0.000 | 5.419 eV |
| ▸ | S21 | A2 | 0.000 | 5.476 eV |
| ▸ | S22 | A1 | 0.130 | 5.477 eV |
| ▸ | S23 | B2 | 1.226 | 5.567 eV |
| ▸ | S24 | A1 | 0.128 | 5.583 eV |
| ▸ | S25 | B2 | 0.004 | 5.681 eV |
| ▸ | S26 | A1 | 0.000 | 5.760 eV |
| ▸ | S27 | B2 | 0.000 | 5.782 eV |
| ▸ | S28 | A1 | 0.002 | 5.793 eV |
| ▸ | S29 | A1 | 0.036 | 5.856 eV |
| ▸ | S30 | A2 | 0.000 | 5.888 eV |
| ▸ | S31 | B2 | 0.419 | 5.946 eV |
| ▸ | S32 | A2 | 0.000 | 5.984 eV |
| ▸ | S33 | B2 | 0.085 | 6.003 eV |
| ▸ | S34 | B1 | 0.000 | 6.017 eV |
| ▸ | S35 | A1 | 0.031 | 6.020 eV |
| ▸ | S36 | A2 | 0.000 | 6.049 eV |
| ▸ | S37 | B2 | 1.185 | 6.087 eV |
| ▸ | S38 | A1 | 0.005 | 6.159 eV |
| ▸ | S39 | B1 | 0.000 | 6.169 eV |
| ▸ | S40 | B2 | 0.020 | 6.210 eV |
| ▸ | S41 | A1 | 0.005 | 6.242 eV |
| ▸ | S42 | B2 | 0.055 | 6.336 eV |
| ▸ | S43 | A1 | 0.025 | 6.350 eV |
| ▸ | S44 | B1 | 0.000 | 6.433 eV |
| ▸ | S45 | B2 | 0.538 | 6.488 eV |
| ▸ | S46 | A1 | 0.007 | 6.561 eV |
| ▸ | S47 | B2 | 0.299 | 6.563 eV |
| ▸ | S48 | A2 | 0.000 | 6.581 eV |
| ▸ | S49 | B1 | 0.000 | 6.584 eV |
| ▸ | S50 | B2 | 0.000 | 6.598 eV |
| ▸ | S51 | A2 | 0.000 | 6.639 eV |
| ▸ | S52 | B1 | 0.000 | 6.645 eV |
| ▸ | S53 | B1 | 0.000 | 6.655 eV |
| ▸ | S54 | A1 | 0.003 | 6.682 eV |
| ▸ | S55 | A1 | 0.618 | 6.686 eV |
| ▸ | S56 | B2 | 0.275 | 6.702 eV |
| ▸ | S57 | B1 | 0.000 | 6.726 eV |
| ▸ | S58 | A2 | 0.000 | 6.734 eV |
| ▸ | S59 | A1 | 0.001 | 6.766 eV |
| ▸ | S60 | B2 | 0.011 | 6.799 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41073.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:14:36
Added 2026-09-14 07:57:24
Legacy ID None
System
Full Name 5H-Dibenzo[2,3:10,11]piceno[12,13,14,1-bcdefgh]carbazole-5,10(16H)-dione
Short Name CID3085534
PubChem CID 3085534
Formula C34H15NO2
Mass 469.5 u
Point Group C2v
Orientation yz
Aliases
19-azadecacyclo[20.11.1.1^{4,8}.0^{2,20}.0^{3,18}.0^{5,33}.0^{10,15}.0^{23,28}.0^{30,34}.0^{16,35}]pentatriaconta-1(33),2(20),3(18),4,6,8(35),10,12,14,16,21,23,25,27,30(34),31-hexadecaene-9,29-dione
5H-Dibenzo(2,3:10,11)piceno(12,13,14,1-bcdefgh)carbazole-5,10(16H)-dione
5H-Dibenzo[10,11:2,3]piceno[1,14,13,12-bcdefgh]carbazole-5,10(16H)-dione
5H-Dibenzo[2,3:10,11]piceno(12,13,14,1-bcdefgh)carbazole-5,10(16H)-dione
5H-dibenzo[2,3:10,11]piceno[1,14,13,12-bcdefgh]carbazole-5,10(16H)-dione
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 |
|---|---|---|---|---|---|---|---|
| 1907 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix