TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Ag | 0.000 | 3.159 eV |
| ▸ | S2 | Bu | 0.507 | 3.310 eV |
| ▸ | S3 | Bu | 0.161 | 3.709 eV |
| ▸ | S4 | Ag | 0.000 | 4.307 eV |
| ▸ | S5 | Bu | 0.235 | 4.365 eV |
| ▸ | S6 | Ag | 0.000 | 4.686 eV |
| ▸ | S7 | Bu | 0.357 | 4.764 eV |
| ▸ | S8 | Ag | 0.000 | 4.798 eV |
| ▸ | S9 | Bu | 1.159 | 5.002 eV |
| ▸ | S10 | Ag | 0.000 | 5.174 eV |
| ▸ | S11 | Ag | 0.000 | 5.236 eV |
| ▸ | S12 | Bu | 0.247 | 5.330 eV |
| ▸ | S13 | Bu | 1.617 | 5.549 eV |
| ▸ | S14 | Ag | 0.000 | 5.622 eV |
| ▸ | S15 | Ag | 0.000 | 5.681 eV |
| ▸ | S16 | Bu | 0.087 | 5.732 eV |
| ▸ | S17 | Bu | 0.324 | 5.864 eV |
| ▸ | S18 | Au | 0.000 | 5.885 eV |
| ▸ | S19 | Ag | 0.000 | 6.112 eV |
| ▸ | S20 | Bu | 0.571 | 6.126 eV |
| ▸ | S21 | Au | 0.000 | 6.176 eV |
| ▸ | S22 | Ag | 0.000 | 6.236 eV |
| ▸ | S23 | Ag | 0.000 | 6.271 eV |
| ▸ | S24 | Bu | 0.098 | 6.302 eV |
| ▸ | S25 | Ag | 0.000 | 6.327 eV |
| ▸ | S26 | Bu | 0.069 | 6.419 eV |
| ▸ | S27 | Ag | 0.000 | 6.466 eV |
| ▸ | S28 | Bu | 0.708 | 6.589 eV |
| ▸ | S29 | Bg | 0.000 | 6.605 eV |
| ▸ | S30 | Ag | 0.000 | 6.606 eV |
| ▸ | S31 | Ag | 0.000 | 6.730 eV |
| ▸ | S32 | Bg | 0.000 | 6.837 eV |
| ▸ | S33 | Bu | 0.114 | 6.840 eV |
| ▸ | S34 | Ag | 0.000 | 6.889 eV |
| ▸ | S35 | Au | 0.000 | 6.918 eV |
| ▸ | S36 | Ag | 0.000 | 6.926 eV |
| ▸ | S37 | Ag | 0.000 | 6.987 eV |
| ▸ | S38 | Bg | 0.000 | 7.029 eV |
| ▸ | S39 | Au | 0.000 | 7.029 eV |
| ▸ | S40 | Bu | 0.178 | 7.060 eV |
| ▸ | S41 | Bu | 0.113 | 7.126 eV |
| ▸ | S42 | Bu | 0.678 | 7.142 eV |
| ▸ | S43 | Ag | 0.000 | 7.145 eV |
| ▸ | S44 | Au | 0.000 | 7.182 eV |
| ▸ | S45 | Au | 0.001 | 7.228 eV |
| ▸ | S46 | Au | 0.002 | 7.247 eV |
| ▸ | S47 | Bg | 0.000 | 7.250 eV |
| ▸ | S48 | Ag | 0.000 | 7.277 eV |
| ▸ | S49 | Bu | 0.183 | 7.333 eV |
| ▸ | S50 | Bg | 0.000 | 7.365 eV |
| ▸ | S51 | Au | 0.007 | 7.385 eV |
| ▸ | S52 | Bg | 0.000 | 7.415 eV |
| ▸ | S53 | Bu | 0.072 | 7.431 eV |
| ▸ | S54 | Bg | 0.000 | 7.482 eV |
| ▸ | S55 | Au | 0.001 | 7.486 eV |
| ▸ | S56 | Bg | 0.000 | 7.518 eV |
| ▸ | S57 | Bu | 0.058 | 7.539 eV |
| ▸ | S58 | Ag | 0.000 | 7.573 eV |
| ▸ | S59 | Bu | 0.015 | 7.634 eV |
| ▸ | S60 | Ag | 0.000 | 7.647 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29250.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:37:15
Added 2026-09-14 07:16:51
Legacy ID None
System
Full Name Diindeno[1,2,3-cd:1',2',3'-jk]pyrene
Short Name CID11995190
PubChem CID 11995190
Formula C28H14
Mass 350.4 u
Point Group C2h
Orientation xy
Aliases
Diindeno(1,2,3-cd:1',2',3'-jk)pyrene
octacyclo[14.10.1.1^{4,26}.0^{2,14}.0^{3,11}.0^{5,10}.0^{17,22}.0^{23,27}]octacosa-1(26),2(14),3(11),4(28),5,7,9,12,15,17,19,21,23(27),24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 1829 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix